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

• ChemBase编号: 687812
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: [C@]12(CN(C(=O)c3c([nH]cc3)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1cc[nH]c1C)C(=O)O
• InChI: InChI=1S/C15H21N3O3/c1-10-12(3-5-16-10)13(19)18-7-11-4-6-17(2)8-15(11,9-18)14(20)21/h3,5,11,16H,4,6-9H2,1-2H3,(H,20,21)/t11-,15-/m0/s1
• InChIKey: YWCMWNBZZYAWTR-NHYWBVRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4272177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5218935
• LogD (pH = 7.4): -2.5242603
• Log P: -2.5199692
• 摩尔折射率: 79.2077 cm^3
• 极化性: 29.835352 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 2