(4aS,8aR)-1-(2-phenylethyl)-6-(3,3,3-trifluoropropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 356462
• 分子式: C19H25F3N2O
• 平均质量: 354.4098096
• 单一同位素质量: 354.19189809
• SMILES: N1([C@H]2[C@H](CN(CC2)CCC(F)(F)F)CCC1=O)CCc1ccccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccc1)CCN(C2)CCC(F)(F)F
• InChI: InChI=1S/C19H25F3N2O/c20-19(21,22)10-13-23-11-9-17-16(14-23)6-7-18(25)24(17)12-8-15-4-2-1-3-5-15/h1-5,16-17H,6-14H2/t16-,17+/m0/s1
• InChIKey: SGJXLKJXUIJGPX-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-phenylethyl)-6-(3,3,3-trifluoropropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-phenylethyl)-6-(3,3,3-trifluoropropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-phenylethyl)-6-(3,3,3-trifluoropropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.028510392
• LogD (pH = 7.4): 1.7608911
• Log P: 2.7740514
• 摩尔折射率: 91.62 cm^3
• 极化性: 34.717316 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.79
• LOG S: -5.02
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5