(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(2,5-difluorophenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 819619
• 分子式: C23H24F2N2O2
• 平均质量: 398.4456664
• 单一同位素质量: 398.18058446
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)F
• InChI: InChI=1S/C23H24F2N2O2/c24-17-2-3-19(25)16(9-17)11-27-12-18(15-1-4-20-21(10-15)29-13-28-20)23-22(27)14-5-7-26(23)8-6-14/h1-4,9-10,14,18,22-23H,5-8,11-13H2/t18-,22+,23+/m0/s1
• InChIKey: IAFYVWCPXYDTDT-CDNPAEQRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.59027934
• LogD (pH = 7.4): 2.3194854
• Log P: 3.7602584
• 摩尔折射率: 105.8487 cm^3
• 极化性: 40.919346 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.26
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3