(3aS,6aS)-2-[3-cyano-6-(propan-2-yl)pyridin-2-yl]-5-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 696511
• 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(ccc3C#N)C(C)C)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: N#Cc1ccc(nc1N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O)C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)18-8-7-15(9-22)19(23-18)25-11-16-10-24(17-5-3-4-6-17)12-21(16,13-25)20(26)27/h7-8,14,16-17H,3-6,10-13H2,1-2H3,(H,26,27)/t16-,21-/m0/s1
• InChIKey: ZALQHKDSDBENEE-KKSFZXQISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[3-cyano-6-(propan-2-yl)pyridin-2-yl]-5-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(3-cyano-6-isopropylpyridin-2-yl)-5-cyclopentyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(3-cyano-6-isopropylpyridin-2-yl)-5-cyclopentylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.1128242
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.56833076
• LogD (pH = 7.4): 0.569702
• Log P: 0.56970584
• 摩尔折射率: 104.2405 cm^3
• 极化性: 39.805927 Å^3
• 极化表面积: 80.46 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: 1
• Log P: 3.25
• LOG S: -7.0
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 4