1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-4,4,4-trifluorobutan-1-one

• ChemBase编号: 399155
• 分子式: C20H23F3N2O3
• 平均质量: 396.4034296
• 单一同位素质量: 396.16607727
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CCC(F)(F)F
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)CCC(F)(F)F
• InChI: InChI=1S/C20H23F3N2O3/c21-20(22,23)6-3-17(26)25-10-14(13-1-2-15-16(9-13)28-11-27-15)19-18(25)12-4-7-24(19)8-5-12/h1-2,9,12,14,18-19H,3-8,10-11H2/t14-,18+,19+/m0/s1
• InChIKey: XJAJNXQEYZZHOF-GDIGMMSISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4,4,4-trifluorobutan-1-one
• 别名: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(4,4,4-trifluorobutanoyl)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): -0.061969407
• LogD (pH = 7.4): 1.6887981
• Log P: 2.3125417
• 摩尔折射率: 95.0857 cm^3
• 极化性: 36.591595 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.9
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4