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

• ChemBase编号: 727551
• 分子式: C17H23F2N3O2S
• 平均质量: 371.4452264
• 单一同位素质量: 371.14790443
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)N(C)C
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H23F2N3O2S/c1-20(2)25(23,24)22-10-15(12-7-13(18)9-14(19)8-12)17-16(22)11-3-5-21(17)6-4-11/h7-9,11,15-17H,3-6,10H2,1-2H3/t15-,16-,17-/m1/s1
• InChIKey: CDOVAZOBHFYHJF-BRWVUGGUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(3,5-difluorophenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-sulfonamide
• IUPAC传统名: (2R,3S,6R)-3-(3,5-difluorophenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-sulfonamide
• 别名: (3S*,3aR*,7aR*)-3-(3,5-difluorophenyl)-N,N-dimethylhexahydro-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): -0.07667332
• LogD (pH = 7.4): 1.0506201
• Log P: 1.1257826
• 摩尔折射率: 91.9095 cm^3
• 极化性: 36.178837 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: 1.18
• LOG S: -1.91
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1