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

• ChemBase编号: 592397
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1([nH]n(c(=O)c1)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)c1[nH]n(c(=O)c1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H22N4O4/c1-21-8-7-13-10-22(12-19(13,11-21)18(26)27)17(25)15-9-16(24)23(20-15)14-5-3-2-4-6-14/h2-6,9,13,20H,7-8,10-12H2,1H3,(H,26,27)/t13-,19-/m0/s1
• InChIKey: APMYSLAFDNSTQK-DJJJIMSYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0394154
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2177043
• LogD (pH = 7.4): -3.926058
• Log P: -2.7483785
• 摩尔折射率: 109.6062 cm^3
• 极化性: 37.47404 Å^3
• 极化表面积: 93.19 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: 0.41
• LOG S: -2.25
• 极化表面积: 98.64 Å^2
• 可自由旋转的化学键: 3