(3aR,6aR)-2-(1-benzothiophen-3-ylmethyl)-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 639315
• 分子式: C17H20N2O4S2
• 平均质量: 380.4817
• 单一同位素质量: 380.08644913
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1csc2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1csc2c1cccc2
• InChI: InChI=1S/C17H20N2O4S2/c1-25(22,23)19-8-13-7-18(10-17(13,11-19)16(20)21)6-12-9-24-15-5-3-2-4-14(12)15/h2-5,9,13H,6-8,10-11H2,1H3,(H,20,21)/t13-,17-/m1/s1
• InChIKey: LEKRMKAQTYVWOK-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6266522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.963787
• LogD (pH = 7.4): -1.9646448
• Log P: -1.9606714
• 摩尔折射率: 95.4826 cm^3
• 极化性: 38.98304 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -6.91
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3