HIT ID: HIT212650578
Cas No: 878143-33-0
分子式: C20H26N2O7S
分子量: 438.5
常用名: Dolasetron Mesylate hydrate
氢键受体数 (HBA): 3
氢键供体数 (HBD): 1
LogP: 2.3258903
IUPAC: (1s,3R,5r,7S)-10-oxo-8-azatricyclo[5.3.1.0^{3,8}]undecan-5-yl 1H-indole-3-carboxylate methanesulfonic acid hydrate
IUPAC: (1s,3R,5r,7S)-10-oxo-8-azatricyclo[5.3.1.0^{3,8}]undecan-5-yl 1H-indole-3-carboxylate methanesulfonic acid hydrate
SMILES: O.CS(O)(=O)=O.O=C(O[C@H]1C[C@H]2C[C@@H]3C[C@@H](C1)N2CC3=O)c1c[nH]c2ccccc12 |TLB:10:11:14.15:18.19,18:17:12.13.14:9.10.16,THB:8:9:12.13.14:17,19:13:9.10.16:17|
SMILES: O.CS(O)(=O)=O.O=C(O[C@H]1C[C@H]2C[C@@H]3C[C@@H](C1)N2CC3=O)c1c[nH]c2ccccc12 |TLB:10:11:14.15:18.19,18:17:12.13.14:9.10.16,THB:8:9:12.13.14:17,19:13:9.10.16:17|
InChI key: QTFFGPOXNNGTGZ-LIFGOUTFSA-N
