methyl 2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 447034
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(nc2c(n1C)ccc(C(=O)OC)c2)N1C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(n2C)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C18H23N3O4/c1-20-14-4-3-10(17(24)25-2)5-13(14)19-18(20)21-8-11-6-15(22)16(23)7-12(11)9-21/h3-5,11-12,15-16,22-23H,6-9H2,1-2H3/t11-,12+,15+,16-
• InChIKey: FLMCSTABTXFRNP-CRJCFHLZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-1-methyl-1,3-benzodiazole-5-carboxylate
• 别名: methyl 2-[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-1-methyl-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• Acid pKa: 13.8972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3015944
• LogD (pH = 7.4): 1.3774177
• Log P: 1.3784833
• 摩尔折射率: 92.7074 cm^3
• 极化性: 36.490116 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.8
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 3