(3aR,6aR)-2-methyl-N-[2-(methylsulfamoyl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 535509
• 分子式: C11H22N4O3S
• 平均质量: 290.38238
• 单一同位素质量: 290.14126158
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)[C@]12CNC[C@@H]2CN(C1)C
• InChI: InChI=1S/C11H22N4O3S/c1-12-19(17,18)4-3-14-10(16)11-7-13-5-9(11)6-15(2)8-11/h9,12-13H,3-8H2,1-2H3,(H,14,16)/t9-,11-/m1/s1
• InChIKey: AHANPPROMKAISC-MWLCHTKSSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methyl-N-[2-(methylsulfamoyl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-methyl-N-[2-(methylsulfamoyl)ethyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-methyl-N-{2-[(methylamino)sulfonyl]ethyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.734578
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -8.48058
• LogD (pH = 7.4): -6.448815
• Log P: -3.091822
• 摩尔折射率: 72.2003 cm^3
• 极化性: 29.179045 Å^3
• 极化表面积: 90.54 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: 5
• 质子供体: 3
• Log P: -0.04
• LOG S: -2.59
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4