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

• ChemBase编号: 375317
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: [C@]12(CN(C(=O)C3(c4ccccc4)CCCC3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)C1(CCCC1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H28N2O3/c1-22-12-9-17-13-23(15-21(17,14-22)19(25)26)18(24)20(10-5-6-11-20)16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,25,26)/t17-,21-/m0/s1
• InChIKey: JGLUYPWSCKTTHN-UWJYYQICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5502572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29732338
• LogD (pH = 7.4): -0.29852918
• Log P: -0.29472005
• 摩尔折射率: 99.8259 cm^3
• 极化性: 39.010178 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: 3.02
• LOG S: -4.38
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3