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

• ChemBase编号: 657652
• 分子式: C17H20ClFN2O3
• 平均质量: 354.8037032
• 单一同位素质量: 354.11464841
• SMILES: [C@]12(CN(C(=O)Cc3cc(c(cc3)F)Cl)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)Cc1ccc(c(c1)Cl)F)C(=O)O
• InChI: InChI=1S/C17H20ClFN2O3/c1-20-5-4-12-8-21(10-17(12,9-20)16(23)24)15(22)7-11-2-3-14(19)13(18)6-11/h2-3,6,12H,4-5,7-10H2,1H3,(H,23,24)/t12-,17-/m0/s1
• InChIKey: QADMVRPIWPYNLR-SJCJKPOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.111273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0736632
• LogD (pH = 7.4): -1.0773895
• Log P: -1.0728024
• 摩尔折射率: 88.3718 cm^3
• 极化性: 34.04273 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.82
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3