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

• ChemBase编号: 387306
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: [C@]12(CN(C(=O)C3(CC3)Cn3cncc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)C1(CC1)Cn1cncc1)C(=O)O
• InChI: InChI=1S/C17H24N4O3/c1-19-6-2-13-8-21(11-17(13,10-19)15(23)24)14(22)16(3-4-16)9-20-7-5-18-12-20/h5,7,12-13H,2-4,6,8-11H2,1H3,(H,23,24)/t13-,17-/m0/s1
• InChIKey: COTFQBKWXBKKFX-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2558372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5146282
• LogD (pH = 7.4): -2.9712803
• Log P: -2.9340615
• 摩尔折射率: 87.9518 cm^3
• 极化性: 34.035645 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.76
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4