Ertugliflozin L-pyroglutamic acid
HIT212035682
sdf文件结构编辑类似物检索
HIT ID: HIT212035682
Cas No: 1210344-83-4
分子式: C27H32ClNO10
分子量: 566
常用名: Ertugliflozin L-pyroglutamic acid
常用名: Ertugliflozin L-pyroglutamic acid
氢键受体数 (HBA): 7
氢键供体数 (HBD): 4
LogP: 2.3165865
IUPAC: (1S,2S,3S,4R,5S)-5-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol; (2S)-5-oxopyrrolidine-2-carboxylic acid
IUPAC: (1S,2S,3S,4R,5S)-5-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol; (2S)-5-oxopyrrolidine-2-carboxylic acid
SMILES: OC(=O)[C@@H]1CCC(=O)N1.CCOc1ccc(Cc2cc(ccc2Cl)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1
SMILES: OC(=O)[C@@H]1CCC(=O)N1.CCOc1ccc(Cc2cc(ccc2Cl)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1
InChI key: YHIUPZFKHZTLSH-LXYIGGQGSA-N
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