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

• ChemBase编号: 626579
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: [C@]12(CN(C(=O)c3nn(c(=O)cc3)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc(=O)n(n1)C)C(=O)O
• InChI: InChI=1S/C15H20N4O4/c1-17-6-5-10-7-19(9-15(10,8-17)14(22)23)13(21)11-3-4-12(20)18(2)16-11/h3-4,10H,5-9H2,1-2H3,(H,22,23)/t10-,15-/m0/s1
• InChIKey: OUIFJYVGLKVABR-BONVTDFDSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-(1-methyl-6-oxopyridazine-3-carbonyl)-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2405741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5453556
• LogD (pH = 7.4): -3.5482244
• Log P: -3.5441377
• 摩尔折射率: 83.114 cm^3
• 极化性: 31.225224 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: -1.66
• LOG S: -1.43
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 2