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

• ChemBase编号: 377447
• 分子式: C16H22FN3O3S
• 平均质量: 355.4275832
• 单一同位素质量: 355.1365908
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H22FN3O3S/c1-20-9-12-8-18-10-16(12,11-20)15(21)19-6-7-24(22,23)14-4-2-13(17)3-5-14/h2-5,12,18H,6-11H2,1H3,(H,19,21)/t12-,16-/m1/s1
• InChIKey: OHKJOJMGDRPUNG-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.339346
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.9062195
• LogD (pH = 7.4): -3.4720168
• Log P: -0.58235735
• 摩尔折射率: 88.8943 cm^3
• 极化性: 35.41098 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 0.18
• LOG S: -3.25
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5