(3aS,7aR)-2-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 648093
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: [C@]12(CN(C(=O)Cc3c4c(oc3)cc(cc4C)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)Cc1coc2c1c(C)cc(c2)C)C(=O)O
• InChI: InChI=1S/C21H26N2O4/c1-13-6-14(2)19-15(10-27-17(19)7-13)8-18(24)23-9-16-4-5-22(3)11-21(16,12-23)20(25)26/h6-7,10,16H,4-5,8-9,11-12H2,1-3H3,(H,25,26)/t16-,21-/m0/s1
• InChIKey: JPXYBCMMIFQSCA-KKSFZXQISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-2-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-2-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-2-[(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7129314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63670665
• LogD (pH = 7.4): -0.63612324
• Log P: -0.63286906
• 摩尔折射率: 102.2741 cm^3
• 极化性: 40.27343 Å^3
• 极化表面积: 73.99 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: 1
• Log P: 2.99
• LOG S: -4.45
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 3