2-butoxy-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 785606
• 分子式: C21H28F2N2O2
• 平均质量: 378.4560264
• 单一同位素质量: 378.21188459
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)COCCCC
• Canonical SMILES: CCCCOCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H28F2N2O2/c1-2-3-11-27-13-18(26)25-12-16(15-5-4-6-17(22)19(15)23)21-20(25)14-7-9-24(21)10-8-14/h4-6,14,16,20-21H,2-3,7-13H2,1H3/t16-,20+,21+/m0/s1
• InChIKey: HPWPKNLLJKBYGK-ZLGUVYLKSA-N

名称和登记号

名称

• IUPAC标准名: 2-butoxy-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-butoxy-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: (2R*,3R*,6R*)-5-(butoxyacetyl)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• Acid pKa: 19.76879
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2226305
• LogD (pH = 7.4): 2.6258864
• Log P: 2.7892234
• 摩尔折射率: 100.0674 cm^3
• 极化性: 38.5494 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.7
• LOG S: -5.12
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6