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

• ChemBase编号: 350923
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: [C@]12(CN(C(=O)CC3CCCC3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)CC1CCCC1)C(=O)O
• InChI: InChI=1S/C16H26N2O3/c1-17-7-6-13-9-18(11-16(13,10-17)15(20)21)14(19)8-12-4-2-3-5-12/h12-13H,2-11H2,1H3,(H,20,21)/t13-,16-/m0/s1
• InChIKey: MWGMUWDQQDUNRU-BBRMVZONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6370225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7989978
• LogD (pH = 7.4): -1.7993314
• Log P: -1.7957926
• 摩尔折射率: 79.805 cm^3
• 极化性: 31.281229 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: 1.94
• LOG S: -3.0
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3