(3aR,7aS)-N-(2-fluoro-5-methanesulfonamidophenyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide

• ChemBase编号: 828444
• 分子式: C16H20FN3O3S
• 平均质量: 353.4117032
• 单一同位素质量: 353.12094074
• SMILES: N1(C(=O)Nc2cc(NS(=O)(=O)C)ccc2F)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Nc1cc(ccc1F)NS(=O)(=O)C
• InChI: InChI=1S/C16H20FN3O3S/c1-24(22,23)19-13-6-7-14(17)15(8-13)18-16(21)20-9-11-4-2-3-5-12(11)10-20/h2-3,6-8,11-12,19H,4-5,9-10H2,1H3,(H,18,21)/t11-,12+
• InChIKey: OGJOFENKGZOKBT-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-N-(2-fluoro-5-methanesulfonamidophenyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide
• IUPAC传统名: (3aR,7aS)-N-(2-fluoro-5-methanesulfonamidophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
• 别名: (3aR*,7aS*)-N-{2-fluoro-5-[(methylsulfonyl)amino]phenyl}-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.681069
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0398114
• LogD (pH = 7.4): 1.0378249
• Log P: 1.0398368
• 摩尔折射率: 91.2913 cm^3
• 极化性: 34.43711 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.42
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2