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

• ChemBase编号: 725570
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)C
• InChI: InChI=1S/C17H25N3O2S/c1-18(2)23(21,22)20-12-15(13-6-4-3-5-7-13)17-16(20)14-8-10-19(17)11-9-14/h3-7,14-17H,8-12H2,1-2H3/t15-,16+,17+/m0/s1
• InChIKey: OPDPLLMPHOYOTE-GVDBMIGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3608348
• LogD (pH = 7.4): 0.3502693
• Log P: 0.84037876
• 摩尔折射率: 91.4767 cm^3
• 极化性: 36.760254 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.04
• LOG S: -1.53
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1