(3aR,6aR)-2-[(5-butylthiophen-2-yl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 416151
• 分子式: C17H26N2O4S2
• 平均质量: 386.52934
• 单一同位素质量: 386.13339932
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1sc(cc1)CCCC)C(=O)O
• Canonical SMILES: CCCCc1ccc(s1)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C17H26N2O4S2/c1-3-4-5-14-6-7-15(24-14)10-18-8-13-9-19(25(2,22)23)12-17(13,11-18)16(20)21/h6-7,13H,3-5,8-12H2,1-2H3,(H,20,21)/t13-,17-/m1/s1
• InChIKey: KKUQYOCBYCTEAW-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[(5-butylthiophen-2-yl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[(5-butylthiophen-2-yl)methyl]-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(5-butyl-2-thienyl)methyl]-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4801033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9451548
• LogD (pH = 7.4): -0.952389
• Log P: -0.94311047
• 摩尔折射率: 97.8147 cm^3
• 极化性: 38.81089 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 2.92
• LOG S: -6.58
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6