(2R,3R,6R)-3-(4-methoxyphenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-sulfonamide

• ChemBase编号: 840537
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H27N3O3S/c1-19(2)25(22,23)21-12-16(13-4-6-15(24-3)7-5-13)18-17(21)14-8-10-20(18)11-9-14/h4-7,14,16-18H,8-12H2,1-3H3/t16-,17+,18+/m0/s1
• InChIKey: KKTONBBKGMWTJL-RCCFBDPRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methoxyphenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-sulfonamide
• IUPAC传统名: (2R,3R,6R)-3-(4-methoxyphenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-sulfonamide
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-N,N-dimethylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3924423
• LogD (pH = 7.4): 0.27775207
• Log P: 0.6827075
• 摩尔折射率: 97.9399 cm^3
• 极化性: 39.285366 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 0.95
• LOG S: -1.67
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2