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

• ChemBase编号: 528614
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)C1CCCC1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H28N4O3S/c20-27(25,26)17-7-5-14(6-8-17)9-22-18(24)19-12-21-10-15(19)11-23(13-19)16-3-1-2-4-16/h5-8,15-16,21H,1-4,9-13H2,(H,22,24)(H2,20,25,26)/t15-,19-/m1/s1
• InChIKey: UNUXLBFLVCUJLJ-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.218685
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.2846227
• LogD (pH = 7.4): -4.5721674
• Log P: -0.95731485
• 摩尔折射率: 104.2656 cm^3
• 极化性: 41.628178 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: 0.44
• LOG S: -2.44
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5