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

• ChemBase编号: 764998
• 分子式: C15H28N4O3S
• 平均质量: 344.47282
• 单一同位素质量: 344.18821178
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCCS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1
• InChI: InChI=1S/C15H28N4O3S/c1-16-23(21,22)7-6-18-14(20)15-10-17-8-12(15)9-19(11-15)13-4-2-3-5-13/h12-13,16-17H,2-11H2,1H3,(H,18,20)/t12-,15-/m1/s1
• InChIKey: JNOQAGCDFPCHPT-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.995353
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -7.9481764
• LogD (pH = 7.4): -6.3091106
• Log P: -2.0446117
• 摩尔折射率: 88.6135 cm^3
• 极化性: 35.78818 Å^3
• 极化表面积: 90.54 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: 1.34
• LOG S: -2.85
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5