(3aS,6aS)-2-(2-hydroxyethyl)-5-{[4-(methylsulfanyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 316753
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccc(SC)cc1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(cc1)SC)C(=O)O
• InChI: InChI=1S/C17H24N2O3S/c1-23-15-4-2-13(3-5-15)8-19-10-14-9-18(6-7-20)11-17(14,12-19)16(21)22/h2-5,14,20H,6-12H2,1H3,(H,21,22)/t14-,17-/m1/s1
• InChIKey: WRYLVQBVVKTTRJ-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.575476
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5155394
• LogD (pH = 7.4): -1.9221293
• Log P: -1.6639792
• 摩尔折射率: 93.3215 cm^3
• 极化性: 36.35362 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -5.35
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6