(3aS,6aS)-2-cyclobutanecarbonyl-5-(2-methyl-6-propylpyrimidin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 638001
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(c1nc(nc(c1)CCC)C)C2)C(=O)O
• Canonical SMILES: CCCc1cc(nc(n1)C)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C20H28N4O3/c1-3-5-16-8-17(22-13(2)21-16)23-9-15-10-24(18(25)14-6-4-7-14)12-20(15,11-23)19(26)27/h8,14-15H,3-7,9-12H2,1-2H3,(H,26,27)/t15-,20-/m0/s1
• InChIKey: XALLPXUTOSUSHE-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclobutanecarbonyl-5-(2-methyl-6-propylpyrimidin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclobutanecarbonyl-5-(2-methyl-6-propylpyrimidin-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclobutylcarbonyl)-5-(2-methyl-6-propylpyrimidin-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9452999
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.07591841
• LogD (pH = 7.4): -0.62651354
• Log P: -0.06441812
• 摩尔折射率: 101.8492 cm^3
• 极化性: 38.563667 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.41
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5