(3aR,6aR)-2-(5-cyano-4,6-dimethylpyridin-2-yl)-5-cyclohexyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 706261
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: [C@]12([C@@H](CN(c3nc(c(c(c3)C)C#N)C)C1)CN(C2)C1CCCCC1)C(=O)O
• Canonical SMILES: N#Cc1c(C)cc(nc1C)N1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C21H28N4O2/c1-14-8-19(23-15(2)18(14)9-22)25-11-16-10-24(17-6-4-3-5-7-17)12-21(16,13-25)20(26)27/h8,16-17H,3-7,10-13H2,1-2H3,(H,26,27)/t16-,21-/m1/s1
• InChIKey: PNDGNHLPJYPDEG-IIBYNOLFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.95663
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.25757423
• LogD (pH = 7.4): 0.2838712
• Log P: 0.28405428
• 摩尔折射率: 104.6813 cm^3
• 极化性: 39.729664 Å^3
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -7.33
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 3