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

• ChemBase编号: 719681
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: [C@]12(CN(C(=O)c3c(=O)[nH]c(nc3)C3CC3)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)C1CC1)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c1-20-5-4-11-7-21(9-17(11,8-20)16(24)25)15(23)12-6-18-13(10-2-3-10)19-14(12)22/h6,10-11H,2-5,7-9H2,1H3,(H,24,25)(H,18,19,22)/t11-,17-/m0/s1
• InChIKey: WVOWMEGPBWFPJH-GTNSWQLSSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-2-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-2-(2-cyclopropyl-4-oxo-3H-pyrimidine-5-carbonyl)-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-2-[(2-cyclopropyl-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: 3.0912342
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5735788
• LogD (pH = 7.4): -3.587623
• Log P: -3.57305
• 摩尔折射率: 88.8082 cm^3
• 极化性: 34.167957 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: -1.12
• LOG S: -2.08
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 3