(2R,3S,6R)-3-(2,3-difluorophenyl)-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 781871
• 分子式: C18H20F2N4O
• 平均质量: 346.3744064
• 单一同位素质量: 346.16051772
• SMILES: N1(c2nc(on2)C)[C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Cc1onc(n1)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C18H20F2N4O/c1-10-21-18(22-25-10)24-9-13(12-3-2-4-14(19)15(12)20)17-16(24)11-5-7-23(17)8-6-11/h2-4,11,13,16-17H,5-9H2,1H3/t13-,16-,17-/m1/s1
• InChIKey: YPTOPWMQAXUGIH-KBRIMQKVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(2,3-difluorophenyl)-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0184048
• LogD (pH = 7.4): 2.544613
• Log P: 2.7835484
• 摩尔折射率: 90.9705 cm^3
• 极化性: 33.195183 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 2