(1R,2R,6S,7S)-N-(2-fluoro-5-methanesulfonamidophenyl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

• ChemBase编号: 707061
• 分子式: C16H20FN3O4S
• 平均质量: 369.4111032
• 单一同位素质量: 369.11585536
• SMILES: N1(C(=O)Nc2cc(NS(=O)(=O)C)ccc2F)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)Nc1cc(ccc1F)NS(=O)(=O)C
• InChI: InChI=1S/C16H20FN3O4S/c1-25(22,23)19-9-2-3-12(17)13(6-9)18-16(21)20-7-10-11(8-20)15-5-4-14(10)24-15/h2-3,6,10-11,14-15,19H,4-5,7-8H2,1H3,(H,18,21)/t10-,11+,14+,15-
• InChIKey: SOPGXMMVONWOAV-AGCIHXOGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-N-(2-fluoro-5-methanesulfonamidophenyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• IUPAC传统名: (1R,2R,6S,7S)-N-(2-fluoro-5-methanesulfonamidophenyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• 别名: (1R*,2R*,6S*,7S*)-N-{2-fluoro-5-[(methylsulfonyl)amino]phenyl}-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.681056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12688698
• LogD (pH = 7.4): -0.1288736
• Log P: -0.12686159
• 摩尔折射率: 89.806 cm^3
• 极化性: 34.72503 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.34
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 2