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

• ChemBase编号: 669868
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(c1nc(cc(n1)C)C)C2)C(=O)O
• Canonical SMILES: Cc1cc(C)nc(n1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H26N4O3/c1-12-7-13(2)21-18(20-12)23-9-15-8-22(10-19(15,11-23)17(25)26)16(24)14-5-3-4-6-14/h7,14-15H,3-6,8-11H2,1-2H3,(H,25,26)/t15-,19-/m1/s1
• InChIKey: CCTALPPXPCXGPC-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9967625
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29789507
• LogD (pH = 7.4): -1.862162
• Log P: -0.007978071
• 摩尔折射率: 96.8219 cm^3
• 极化性: 36.734303 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.18
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3