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

• ChemBase编号: 636931
• 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)C1CCCC1)C(=O)O
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C20H26N2O3S/c1-26-17-8-6-14(7-9-17)18(23)22-11-15-10-21(16-4-2-3-5-16)12-20(15,13-22)19(24)25/h6-9,15-16H,2-5,10-13H2,1H3,(H,24,25)/t15-,20-/m0/s1
• InChIKey: LUXJEHGHKWHEJI-YWZLYKJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1233995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.221341
• LogD (pH = 7.4): -0.2198992
• Log P: -0.21989718
• 摩尔折射率: 103.7715 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.19
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4