(3aS,6aS)-5-(6-methyl-2-phenylpyrimidin-4-yl)-1-oxo-2-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 574862
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: [C@]12([C@H](C(=O)N(C2)CCC)CN(c2nc(nc(c2)C)c2ccccc2)C1)C(=O)O
• Canonical SMILES: CCCN1C[C@@]2([C@H](C1=O)CN(C2)c1cc(C)nc(n1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H24N4O3/c1-3-9-24-12-21(20(27)28)13-25(11-16(21)19(24)26)17-10-14(2)22-18(23-17)15-7-5-4-6-8-15/h4-8,10,16H,3,9,11-13H2,1-2H3,(H,27,28)/t16-,21+/m0/s1
• InChIKey: FBRKQMZQMOTVRJ-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-(6-methyl-2-phenylpyrimidin-4-yl)-1-oxo-2-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-(6-methyl-2-phenylpyrimidin-4-yl)-1-oxo-2-propyl-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-5-(6-methyl-2-phenylpyrimidin-4-yl)-1-oxo-2-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0580134
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8747444
• LogD (pH = 7.4): -0.11752064
• Log P: 0.9058053
• 摩尔折射率: 116.0824 cm^3
• 极化性: 40.39828 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: 2.3
• LOG S: -3.94
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5