(3aS,7aR)-2-(1-benzothiophene-5-carbonyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 780320
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: [C@]12(CN(C(=O)c3cc4c(scc4)cc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc2c(c1)ccs2)C(=O)O
• InChI: InChI=1S/C18H20N2O3S/c1-19-6-4-14-9-20(11-18(14,10-19)17(22)23)16(21)13-2-3-15-12(8-13)5-7-24-15/h2-3,5,7-8,14H,4,6,9-11H2,1H3,(H,22,23)/t14-,18-/m0/s1
• InChIKey: JJSHVFPIWVDYER-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-2-(1-benzothiophene-5-carbonyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-2-(1-benzothiophene-5-carbonyl)-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-2-(1-benzothien-5-ylcarbonyl)-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8113072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.927371
• LogD (pH = 7.4): -0.92564315
• Log P: -0.92244875
• 摩尔折射率: 92.6393 cm^3
• 极化性: 36.484344 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.09
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2