4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-ylmethyl]-N-methylbenzene-1-sulfonamide

• ChemBase编号: 562933
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@H]3[C@H]([C@@H]4C[C@H]3CC4)C2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C17H24N2O2S/c1-18-22(20,21)15-6-2-12(3-7-15)9-19-10-16-13-4-5-14(8-13)17(16)11-19/h2-3,6-7,13-14,16-18H,4-5,8-11H2,1H3/t13-,14+,16-,17+
• InChIKey: BOQXFHIDFVLDSU-MDBPOYHNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]-N-methylbenzenesulfonamide
• 别名: 4-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylmethyl]-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.214653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2871317
• LogD (pH = 7.4): 0.24361049
• Log P: 1.7268875
• 摩尔折射率: 88.2333 cm^3
• 极化性: 35.19099 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.54
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3