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

• ChemBase编号: 477101
• 分子式: C18H24F2N2
• 平均质量: 306.3933664
• 单一同位素质量: 306.19075522
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CCC)C1CCN2CC1)c1cc(cc(c1)F)F
• Canonical SMILES: CCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H24F2N2/c1-2-5-22-11-16(13-8-14(19)10-15(20)9-13)18-17(22)12-3-6-21(18)7-4-12/h8-10,12,16-18H,2-7,11H2,1H3/t16-,17+,18+/m0/s1
• InChIKey: OMBXWIDSSJSQQT-RCCFBDPRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.046576563
• LogD (pH = 7.4): 1.4754622
• Log P: 3.291882
• 摩尔折射率: 84.7418 cm^3
• 极化性: 32.52555 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.31
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3