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

• ChemBase编号: 543398
• 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)c3n(ccc3)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1cccn1C)C(=O)O
• InChI: InChI=1S/C15H21N3O3/c1-16-7-5-11-8-18(10-15(11,9-16)14(20)21)13(19)12-4-3-6-17(12)2/h3-4,6,11H,5,7-10H2,1-2H3,(H,20,21)/t11-,15-/m0/s1
• InChIKey: SWWOXDVPSABUAU-NHYWBVRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3965085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5778017
• LogD (pH = 7.4): -2.5798545
• Log P: -2.5760038
• 摩尔折射率: 78.8322 cm^3
• 极化性: 29.83217 Å^3
• 极化表面积: 65.78 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: 1
• Log P: -0.76
• LOG S: -1.99
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 2