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

• ChemBase编号: 697493
• 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)C1CCCC1)C(=O)O
• Canonical SMILES: CCCc1cc(nc(n1)C)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C20H30N4O2/c1-3-6-16-9-18(22-14(2)21-16)24-11-15-10-23(17-7-4-5-8-17)12-20(15,13-24)19(25)26/h9,15,17H,3-8,10-13H2,1-2H3,(H,25,26)/t15-,20-/m0/s1
• InChIKey: MFHOGVHJRNBNNA-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclopentyl-5-(2-methyl-6-propylpyrimidin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclopentyl-5-(2-methyl-6-propylpyrimidin-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-cyclopentyl-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: 3.1489046
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8632695
• LogD (pH = 7.4): 0.2620555
• Log P: 0.33976445
• 摩尔折射率: 101.991 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -6.37
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5