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

• ChemBase编号: 557891
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: [C@]12(CN(C(=O)c3cc(CCC(O)(C)C)ccc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1cccc(c1)CCC(O)(C)C)C(=O)O
• InChI: InChI=1S/C21H30N2O4/c1-20(2,27)9-7-15-5-4-6-16(11-15)18(24)23-12-17-8-10-22(3)13-21(17,14-23)19(25)26/h4-6,11,17,27H,7-10,12-14H2,1-3H3,(H,25,26)/t17-,21-/m0/s1
• InChIKey: FCLVJMJIOMFSNA-UWJYYQICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2737195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1378492
• LogD (pH = 7.4): -1.1411365
• Log P: -1.1365405
• 摩尔折射率: 104.5281 cm^3
• 极化性: 40.07843 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.77
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5