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

• ChemBase编号: 777018
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: [C@]12([C@@H](CN(c3nc(c(c(c3)C)C#N)C)C1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: N#Cc1c(C)cc(nc1C)N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O
• InChI: InChI=1S/C20H26N4O2/c1-13-6-18(22-14(2)17(13)7-21)24-10-16-9-23(8-15-4-3-5-15)11-20(16,12-24)19(25)26/h6,15-16H,3-5,8-12H2,1-2H3,(H,25,26)/t16-,20-/m1/s1
• InChIKey: HUHLRRXEZGOWJV-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 2.908825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3165865
• LogD (pH = 7.4): -0.2905626
• Log P: -0.2908646
• 摩尔折射率: 100.2101 cm^3
• 极化性: 37.891457 Å^3
• 极化表面积: 80.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -6.72
• 极化表面积: 80.46 Å^2