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

• ChemBase编号: 856125
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C[C@@]2([C@H](C1)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1nc([nH]c1C)c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H24N4O3/c1-13-16(22-17(21-13)14-6-4-3-5-7-14)18(25)24-10-15-8-9-23(2)11-20(15,12-24)19(26)27/h3-7,15H,8-12H2,1-2H3,(H,21,22)(H,26,27)/t15-,20-/m0/s1
• InChIKey: PISZALDLGTZUSQ-YWZLYKJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.050785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3134769
• LogD (pH = 7.4): -1.3134757
• Log P: -1.3092562
• 摩尔折射率: 112.1333 cm^3
• 极化性: 39.175682 Å^3
• 极化表面积: 89.53 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: 2
• Log P: 1.68
• LOG S: -3.32
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3