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

• ChemBase编号: 685901
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: [C@]12(CN(C(=O)c3c(=O)[nH]c(nc3)C(C)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1cnc([nH]c1=O)C(C)C)C(=O)O
• InChI: InChI=1S/C17H24N4O4/c1-10(2)13-18-6-12(14(22)19-13)15(23)21-7-11-4-5-20(3)8-17(11,9-21)16(24)25/h6,10-11H,4-5,7-9H2,1-3H3,(H,24,25)(H,18,19,22)/t11-,17-/m0/s1
• InChIKey: IYISGKGEBAXDGW-GTNSWQLSSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carbonyl]-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-2-(2-isopropyl-4-oxo-3H-pyrimidine-5-carbonyl)-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-2-[(2-isopropyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0913217
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1098518
• LogD (pH = 7.4): -3.1237733
• Log P: -3.1093192
• 摩尔折射率: 90.6104 cm^3
• 极化性: 34.879883 Å^3
• 极化表面积: 102.31 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: 6
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.54
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 3