(3aR,6aR)-2-(dimethylsulfamoyl)-5-(pyridin-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 320713
• 分子式: C15H22N4O4S
• 平均质量: 354.42458
• 单一同位素质量: 354.1361762
• SMILES: S(=O)(=O)(N1C[C@]2([C@@H](C1)CN(C2)Cc1cnccc1)C(=O)O)N(C)C
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)N(C)C)Cc1cccnc1
• InChI: InChI=1S/C15H22N4O4S/c1-17(2)24(22,23)19-9-13-8-18(7-12-4-3-5-16-6-12)10-15(13,11-19)14(20)21/h3-6,13H,7-11H2,1-2H3,(H,20,21)/t13-,15-/m1/s1
• InChIKey: KTMVEMSKWVLBKT-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(dimethylsulfamoyl)-5-(pyridin-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(dimethylsulfamoyl)-5-(pyridin-3-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(dimethylamino)sulfonyl]-5-(3-pyridinylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.632503
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.0615807
• LogD (pH = 7.4): -4.111333
• Log P: -4.0617456
• 摩尔折射率: 88.5537 cm^3
• 极化性: 35.339165 Å^3
• 极化表面积: 94.05 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: 6
• 质子供体: 1
• Log P: -1.57
• LOG S: -2.52
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 3