1-[(4aR,8aS)-6-(2-phenoxyacetyl)-decahydro-1,6-naphthyridin-1-yl]-4,4,4-trifluorobutan-1-one

• ChemBase编号: 789654
• 分子式: C20H25F3N2O3
• 平均质量: 398.4193096
• 单一同位素质量: 398.18172733
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)COc3ccccc3)CC2)CCC1)C(=O)CCC(F)(F)F
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)CCC(F)(F)F)COc1ccccc1
• InChI: InChI=1S/C20H25F3N2O3/c21-20(22,23)10-8-18(26)25-11-4-5-15-13-24(12-9-17(15)25)19(27)14-28-16-6-2-1-3-7-16/h1-3,6-7,15,17H,4-5,8-14H2/t15-,17+/m1/s1
• InChIKey: DVJOOGGOHJYIBK-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-(2-phenoxyacetyl)-decahydro-1,6-naphthyridin-1-yl]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-(2-phenoxyacetyl)-octahydro-1,6-naphthyridin-1-yl]-4,4,4-trifluorobutan-1-one
• 别名: (4aR*,8aS*)-6-(phenoxyacetyl)-1-(4,4,4-trifluorobutanoyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 16.583088
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9732926
• LogD (pH = 7.4): 1.9732932
• Log P: 1.9732932
• 摩尔折射率: 97.2407 cm^3
• 极化性: 37.053024 Å^3
• 极化表面积: 49.85 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: 1.41
• LOG S: -3.32
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5