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

• ChemBase编号: 681668
• 分子式: C23H24F2N2O
• 平均质量: 382.4462664
• 单一同位素质量: 382.18566984
• SMILES: N1(C(=O)c2c(C)cccc2)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Fc1c(F)cccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccccc1C
• InChI: InChI=1S/C23H24F2N2O/c1-14-5-2-3-6-16(14)23(28)27-13-18(17-7-4-8-19(24)20(17)25)22-21(27)15-9-11-26(22)12-10-15/h2-8,15,18,21-22H,9-13H2,1H3/t18-,21+,22+/m0/s1
• InChIKey: ILGFIIVBESXBFI-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(2-methylbenzoyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(2-methylbenzoyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(2-methylbenzoyl)octahydro-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): 2.433715
• LogD (pH = 7.4): 3.8414989
• Log P: 4.007042
• 摩尔折射率: 105.4521 cm^3
• 极化性: 39.751343 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: 3.44
• LOG S: -4.93
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2