(3aR,6aR)-2-(propylcarbamoyl)-5-(pyridin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 793896
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: [C@]12([C@@H](CN(C1)C(=O)NCCC)CN(C2)c1ccncc1)C(=O)O
• Canonical SMILES: CCCNC(=O)N1C[C@@H]2[C@](C1)(CN(C2)c1ccncc1)C(=O)O
• InChI: InChI=1S/C16H22N4O3/c1-2-5-18-15(23)20-9-12-8-19(13-3-6-17-7-4-13)10-16(12,11-20)14(21)22/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,18,23)(H,21,22)/t12-,16-/m1/s1
• InChIKey: RFORGKMEIBDSFS-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1170945
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0861666
• LogD (pH = 7.4): -1.117965
• Log P: -1.0946935
• 摩尔折射率: 85.1165 cm^3
• 极化性: 32.278603 Å^3
• 极化表面积: 85.77 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: 4
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4