(4aS,8aR)-6-[3-(3-fluorophenyl)propanoyl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 326249
• 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](CN(C(=O)CCc3cc(F)ccc3)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C20H27FN2O2/c1-2-11-23-18-10-12-22(14-16(18)7-9-20(23)25)19(24)8-6-15-4-3-5-17(21)13-15/h3-5,13,16,18H,2,6-12,14H2,1H3/t16-,18+/m0/s1
• InChIKey: UIKKXBQYIKMHBK-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[3-(3-fluorophenyl)propanoyl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[3-(3-fluorophenyl)propanoyl]-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[3-(3-fluorophenyl)propanoyl]-1-propyloctahydro-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): 2.2432692
• LogD (pH = 7.4): 2.24327
• Log P: 2.24327
• 摩尔折射率: 95.4336 cm^3
• 极化性: 36.73593 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.42
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5