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

• ChemBase编号: 632876
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(C(=O)N2C[C@@]3([C@H](C2)CCN(C3)C)C(=O)O)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O)C
• InChI: InChI=1S/C17H26N4O3/c1-4-5-13-8-14(20(3)18-13)15(22)21-9-12-6-7-19(2)10-17(12,11-21)16(23)24/h8,12H,4-7,9-11H2,1-3H3,(H,23,24)/t12-,17-/m0/s1
• InChIKey: YUSQVQCXPDJMMU-SJCJKPOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.07331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1762393
• LogD (pH = 7.4): -2.1801827
• Log P: -2.17545
• 摩尔折射率: 101.8995 cm^3
• 极化性: 34.389084 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: -0.11
• LOG S: -2.85
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4