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

• ChemBase编号: 476816
• 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)c1c(c(F)ccc1)F)N1CCC2CC1)N(C)C
• Canonical SMILES: Fc1cccc(c1F)[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)22-10-13(12-4-3-5-14(18)15(12)19)17-16(22)11-6-8-21(17)9-7-11/h3-5,11,13,16-17H,6-10H2,1-2H3/t13-,16+,17+/m0/s1
• InChIKey: USFUSNPSEHPBJV-IAOVAPTHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-sulfonamide
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-sulfonamide
• 别名: (3R*,3aR*,7aR*)-3-(2,3-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): -0.05233173
• LogD (pH = 7.4): 1.0546703
• Log P: 1.1257826
• 摩尔折射率: 91.9095 cm^3
• 极化性: 36.176662 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: 1.05
• LOG S: -1.8
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1