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

• ChemBase编号: 709107
• 分子式: C18H22F2N2O2S
• 平均质量: 368.4412864
• 单一同位素质量: 368.13700539
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C1CC1
• Canonical SMILES: Fc1cccc(c1F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C18H22F2N2O2S/c19-15-3-1-2-13(16(15)20)14-10-22(25(23,24)12-4-5-12)17-11-6-8-21(9-7-11)18(14)17/h1-3,11-12,14,17-18H,4-10H2/t14-,17+,18+/m0/s1
• InChIKey: KEXWWSBPIMIBTO-BMGDILEWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(cyclopropanesulfonyl)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(cyclopropanesulfonyl)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(cyclopropylsulfonyl)-3-(2,3-difluorophenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.70297056
• LogD (pH = 7.4): 1.8294352
• Log P: 1.9044279
• 摩尔折射率: 90.8002 cm^3
• 极化性: 35.763916 Å^3
• 极化表面积: 40.62 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: 2.69
• LOG S: -3.18
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2