(3aS,6aS)-2-(4-cyclobutyl-6-methylpyrimidin-2-yl)-5-cyclopentanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 823378
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(c1nc(cc(n1)C)C1CCC1)C2)C(=O)O
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C22H30N4O3/c1-14-9-18(15-7-4-8-15)24-21(23-14)26-11-17-10-25(12-22(17,13-26)20(28)29)19(27)16-5-2-3-6-16/h9,15-17H,2-8,10-13H2,1H3,(H,28,29)/t17-,22-/m1/s1
• InChIKey: VQJHVVXCTCCVNH-VGOFRKELSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -0.001483859
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.95065325
• LogD (pH = 7.4): -0.6581556
• Log P: 1.4809438
• 摩尔折射率: 108.8221 cm^3
• 极化性: 41.515564 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: 5
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.26
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4