(3aS,6aS)-2-(dimethylcarbamoyl)-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 344870
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1c(n[nH]c1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1c[nH]nc1c1ccccc1)C(=O)O)N(C)C
• InChI: InChI=1S/C20H25N5O3/c1-23(2)19(28)25-11-16-10-24(12-20(16,13-25)18(26)27)9-15-8-21-22-17(15)14-6-4-3-5-7-14/h3-8,16H,9-13H2,1-2H3,(H,21,22)(H,26,27)/t16-,20-/m0/s1
• InChIKey: WECIRQOMTXGFJF-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3201663
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8829175
• LogD (pH = 7.4): -1.8846518
• Log P: -1.8814029
• 摩尔折射率: 105.4632 cm^3
• 极化性: 41.26425 Å^3
• 极化表面积: 92.77 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: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.33
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 4