(2R,6R)-4-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaen-4-ium

• ChemBase编号: 160838
• 分子式: C23H24ClNO7
• 平均质量: 461.89216
• 单一同位素质量: 461.12412979
• SMILES: [C@@H]12[C@H](c3c(Oc4c1cc(cc4)Cl)cccc3)C[N+](C2)([C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)[O-])C
• Canonical SMILES: Clc1ccc2c(c1)[C@@H]1C[N+](C[C@H]1c1c(O2)cccc1)(C)[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C23H24ClNO7/c1-25(22-20(28)18(26)19(27)21(32-22)23(29)30)9-14-12-4-2-3-5-16(12)31-17-7-6-11(24)8-13(17)15(14)10-25/h2-8,14-15,18-22,26-28H,9-10H2,1H3/t14-,15-,18-,19-,20+,21-,22+,25?/m0/s1
• InChIKey: YIQJRIPLZQKULE-GVEGAASMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0^2,^6.0^7,^1^2]octadeca-1(14),7(12),8,10,15,17-hexaen-4-ium
• IUPAC传统名: (2R,6R)-4-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0^2,^6.0^7,^1^2]octadeca-1(14),7(12),8,10,15,17-hexaen-4-ium
• 别名: (3aR-trans)-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole β-D-Glucopyranosiduronic Acid; Asenapine N-β-D-Glucuronide

登记号

• PubChem SID: 162254973
• PubChem CID: 71313501

理论计算性质

• Acid pKa: 3.0454342
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7621493
• LogD (pH = 7.4): -1.7609439
• Log P: -2.5314176
• 摩尔折射率: 135.9301 cm^3
• 极化性: 44.96878 Å^3
• 极化表面积: 119.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A788005

Asenapine N-β-D-Glucuronide is a metabolite of Asenapine (A788000).