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

• ChemBase编号: 390647
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: [C@]12(CN(C(=O)CCc3c[nH]nc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)CCc1c[nH]nc1)C(=O)O
• InChI: InChI=1S/C15H22N4O3/c1-18-5-4-12-8-19(10-15(12,9-18)14(21)22)13(20)3-2-11-6-16-17-7-11/h6-7,12H,2-5,8-10H2,1H3,(H,16,17)(H,21,22)/t12-,15-/m0/s1
• InChIKey: IGWGVQMDDMAVDI-WFASDCNBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.238384
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0720744
• LogD (pH = 7.4): -3.0752618
• Log P: -3.0708408
• 摩尔折射率: 81.639 cm^3
• 极化性: 31.081202 Å^3
• 极化表面积: 89.53 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: 2
• Log P: 0.23
• LOG S: -2.94
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4