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

• ChemBase编号: 678750
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)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)c1nc2ccccc2n(c1=O)C)C(=O)O
• InChI: InChI=1S/C19H22N4O4/c1-21-8-7-12-9-23(11-19(12,10-21)18(26)27)17(25)15-16(24)22(2)14-6-4-3-5-13(14)20-15/h3-6,12H,7-11H2,1-2H3,(H,26,27)/t12-,19-/m0/s1
• InChIKey: YMAACTIWCWRJKN-BUXKBTBVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9182127
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3785408
• LogD (pH = 7.4): -2.382431
• Log P: -2.3780298
• 摩尔折射率: 99.8504 cm^3
• 极化性: 37.294727 Å^3
• 极化表面积: 93.52 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: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.06
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 2