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

• ChemBase编号: 697070
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1nc(cc(n1)C)c1ccccc1)C(=O)O
• Canonical SMILES: Cc1nc(CN2C[C@H]3[C@@](C2)(CN(C3)C(=O)C)C(=O)O)nc(c1)c1ccccc1
• InChI: InChI=1S/C21H24N4O3/c1-14-8-18(16-6-4-3-5-7-16)23-19(22-14)11-24-9-17-10-25(15(2)26)13-21(17,12-24)20(27)28/h3-8,17H,9-13H2,1-2H3,(H,27,28)/t17-,21-/m1/s1
• InChIKey: KIFVNTHXYKSERV-DYESRHJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0679104
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5060047
• LogD (pH = 7.4): -1.7699397
• Log P: -1.5049372
• 摩尔折射率: 104.0722 cm^3
• 极化性: 41.45162 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: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.69
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4