(4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-[2-(4-methoxyphenyl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 773271
• 分子式: C30H31FN2O3
• 平均质量: 486.5771432
• 单一同位素质量: 486.23187108
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3cc(c4ccc(cc4)F)ccc3)CC2)CCC1=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C30H31FN2O3/c1-36-27-12-5-21(6-13-27)15-18-33-28-16-17-32(20-25(28)9-14-29(33)34)30(35)24-4-2-3-23(19-24)22-7-10-26(31)11-8-22/h2-8,10-13,19,25,28H,9,14-18,20H2,1H3/t25-,28+/m1/s1
• InChIKey: GQZFSSHNMUNJMX-NAKRPHOHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-[2-(4-methoxyphenyl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-[2-(4-methoxyphenyl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[(4'-fluoro-3-biphenylyl)carbonyl]-1-[2-(4-methoxyphenyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4418936
• LogD (pH = 7.4): 4.441894
• Log P: 4.441894
• 摩尔折射率: 138.4756 cm^3
• 极化性: 54.029602 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: 4.67
• LOG S: -5.95
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5