N-{4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecane-4-carbonyl]phenyl}-N-methylmethanesulfonamide

• ChemBase编号: 637563
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: N1(C(=O)c2ccc(N(S(=O)(=O)C)C)cc2)C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: CN(S(=O)(=O)C)c1ccc(cc1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C19H26N2O3S/c1-20(25(2,23)24)16-9-7-15(8-10-16)19(22)21-11-17-13-3-4-14(6-5-13)18(17)12-21/h7-10,13-14,17-18H,3-6,11-12H2,1-2H3/t13-,14+,17-,18+
• InChIKey: FKGDPLLQMQZOAN-MHGIMSBQSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]phenyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]phenyl}-N-methylmethanesulfonamide
• 别名: N-{4-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]phenyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5395201
• LogD (pH = 7.4): 1.5395204
• Log P: 1.5395204
• 摩尔折射率: 97.6887 cm^3
• 极化性: 38.38969 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 1.95
• LOG S: -3.51
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2