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

• ChemBase编号: 671050
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: [C@]12([C@@H](CN(c3nc(nc(c3)CCC)C)C1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: CCCc1cc(nc(n1)C)N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O
• InChI: InChI=1S/C20H30N4O2/c1-3-5-17-8-18(22-14(2)21-17)24-11-16-10-23(9-15-6-4-7-15)12-20(16,13-24)19(25)26/h8,15-16H,3-7,9-13H2,1-2H3,(H,25,26)/t16-,20-/m1/s1
• InChIKey: VXYWVJYNXMLTOM-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.1562612
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9701435
• LogD (pH = 7.4): 0.15892617
• Log P: 0.22499754
• 摩尔折射率: 102.1208 cm^3
• 极化性: 38.843597 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -6.34
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6