(3aS,7aR)-5-methyl-2-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 549118
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(C(=O)N2C[C@@]3([C@H](C2)CCN(C3)C)C(=O)O)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1cc2CCCCc2[nH]c1=O)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-21-7-6-13-9-22(11-19(13,10-21)18(25)26)17(24)14-8-12-4-2-3-5-15(12)20-16(14)23/h8,13H,2-7,9-11H2,1H3,(H,20,23)(H,25,26)/t13-,19-/m0/s1
• InChIKey: CAUNSLAMWLBVLC-DJJJIMSYSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-[(2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)carbonyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.176734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8786764
• LogD (pH = 7.4): -2.8819153
• Log P: -2.8776455
• 摩尔折射率: 97.5285 cm^3
• 极化性: 36.832294 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.41
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 2