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

• ChemBase编号: 771144
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: [C@]12(CN(C(=O)c3nc(nc(c3)CC(C)C)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)N1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O)C
• InChI: InChI=1S/C19H28N4O3/c1-12(2)7-15-8-16(21-13(3)20-15)17(24)23-9-14-5-6-22(4)10-19(14,11-23)18(25)26/h8,12,14H,5-7,9-11H2,1-4H3,(H,25,26)/t14-,19-/m0/s1
• InChIKey: VEPMYFCDNVBUIS-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9079416
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4428083
• LogD (pH = 7.4): -1.4477503
• Log P: -1.4423463
• 摩尔折射率: 98.5839 cm^3
• 极化性: 37.623608 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.98
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4