2-{[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase编号: 369831
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1cc(=O)c(co1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O3/c1-27-20-13-28-17(10-19(20)26)11-25-12-18(14-2-4-16(23)5-3-14)22-21(25)15-6-8-24(22)9-7-15/h2-5,10,13,15,18,21-22H,6-9,11-12H2,1H3/t18-,21+,22+/m0/s1
• InChIKey: HDXDYPWBHLMNMN-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-{[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}-5-methoxypyran-4-one
• 别名: 2-{[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]methyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.52041405
• LogD (pH = 7.4): 1.2610987
• Log P: 2.400772
• 摩尔折射率: 107.0084 cm^3
• 极化性: 40.492115 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: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.96
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4