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

• ChemBase编号: 497820
• 分子式: C19H22F2N2O
• 平均质量: 332.3875864
• 单一同位素质量: 332.17001977
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)C1CC1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)C1CC1
• InChI: InChI=1S/C19H22F2N2O/c20-15-3-1-2-13(16(15)21)14-10-23(19(24)12-4-5-12)17-11-6-8-22(9-7-11)18(14)17/h1-3,11-12,14,17-18H,4-10H2/t14-,17-,18-/m1/s1
• InChIKey: UKVVWKHUORGNKS-ZTFGCOKTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-cyclopropanecarbonyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-cyclopropanecarbonyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-(cyclopropylcarbonyl)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.79620224
• LogD (pH = 7.4): 2.2366645
• Log P: 2.4192424
• 摩尔折射率: 87.1396 cm^3
• 极化性: 33.442825 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.87
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2