(2R,3R,6R)-5-(2-fluoro-4-methylbenzoyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 487616
• 分子式: C23H24F2N2O
• 平均质量: 382.4462664
• 单一同位素质量: 382.18566984
• SMILES: N1(C(=O)c2c(cc(cc2)C)F)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(cc1F)C
• InChI: InChI=1S/C23H24F2N2O/c1-14-2-7-18(20(25)12-14)23(28)27-13-19(15-3-5-17(24)6-4-15)22-21(27)16-8-10-26(22)11-9-16/h2-7,12,16,19,21-22H,8-11,13H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: NHSFZLRUAOUJRX-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(2-fluoro-4-methylbenzoyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(2-fluoro-4-methylbenzoyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(2-fluoro-4-methylbenzoyl)-3-(4-fluorophenyl)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): 1.6411556
• LogD (pH = 7.4): 3.3903992
• Log P: 4.007042
• 摩尔折射率: 105.4521 cm^3
• 极化性: 39.755024 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: 3.11
• LOG S: -4.64
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2