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

• ChemBase编号: 523408
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: [C@@]12([C@H](CN(C1)Cc1nc3c(n1C)cccc3)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)Cc1nc2c(n1C)cccc2)C(=O)O
• InChI: InChI=1S/C18H24N4O2/c1-20-8-7-13-9-22(12-18(13,11-20)17(23)24)10-16-19-14-5-3-4-6-15(14)21(16)2/h3-6,13H,7-12H2,1-2H3,(H,23,24)/t13-,18-/m0/s1
• InChIKey: KVBYJKARIGOTNR-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.4810798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2603447
• LogD (pH = 7.4): -1.7807318
• Log P: -1.621619
• 摩尔折射率: 92.1043 cm^3
• 极化性: 36.924667 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -6.01
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3