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

• ChemBase编号: 625032
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: [C@]12(CN(C(=O)C3(C)CCCCC3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)C1(C)CCCCC1)C(=O)O
• InChI: InChI=1S/C17H28N2O3/c1-16(7-4-3-5-8-16)14(20)19-10-13-6-9-18(2)11-17(13,12-19)15(21)22/h13H,3-12H2,1-2H3,(H,21,22)/t13-,17-/m0/s1
• InChIKey: HJYNTEVWPICQOB-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.98727214
• LogD (pH = 7.4): -0.98712397
• Log P: -0.9837346
• 摩尔折射率: 84.3319 cm^3
• 极化性: 33.117073 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
• Acid pKa: 3.6784158
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.51
• LOG S: -3.59
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4