(3aR,6aR)-2-(cyclobutylmethyl)-5-[4-(methylsulfanyl)benzoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 452400
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1ccc(SC)cc1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O
• InChI: InChI=1S/C20H26N2O3S/c1-26-17-7-5-15(6-8-17)18(23)22-11-16-10-21(9-14-3-2-4-14)12-20(16,13-22)19(24)25/h5-8,14,16H,2-4,9-13H2,1H3,(H,24,25)/t16-,20-/m1/s1
• InChIKey: KPPCXBDELFNVOY-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1307142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35086802
• LogD (pH = 7.4): -0.3497889
• Log P: -0.34955093
• 摩尔折射率: 103.9013 cm^3
• 极化性: 40.003853 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.17
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5