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

• ChemBase编号: 491880
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H24N4O3S/c1-20-9-13-8-18-10-16(13,11-20)15(21)19-7-6-12-2-4-14(5-3-12)24(17,22)23/h2-5,13,18H,6-11H2,1H3,(H,19,21)(H2,17,22,23)/t13-,16-/m1/s1
• InChIKey: JYZPFGHRILLKCC-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.099372
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.52939
• LogD (pH = 7.4): -4.455118
• Log P: -1.7666626
• 摩尔折射率: 92.6074 cm^3
• 极化性: 36.842068 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.2
• LOG S: -3.25
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5