3-ethoxy-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

• ChemBase编号: 819239
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CCOCC
• Canonical SMILES: CCOCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H27FN2O2/c1-2-25-12-9-18(24)23-13-17(14-3-5-16(21)6-4-14)20-19(23)15-7-10-22(20)11-8-15/h3-6,15,17,19-20H,2,7-13H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: PRKLUMYKBDGEKK-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC传统名: 3-ethoxy-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• 别名: (3R*,3aR*,7aR*)-1-(3-ethoxypropanoyl)-3-(4-fluorophenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6846779
• LogD (pH = 7.4): 1.08898
• Log P: 1.9164433
• 摩尔折射率: 95.4254 cm^3
• 极化性: 37.011192 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.15
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5