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

• ChemBase编号: 780765
• 分子式: C25H29FN2O2
• 平均质量: 408.5083632
• 单一同位素质量: 408.2213064
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)CCc3ccc(cc3)C)CC2)CCC1=O)Cc1cc(F)ccc1
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cccc(c1)F
• InChI: InChI=1S/C25H29FN2O2/c1-18-5-7-19(8-6-18)9-11-24(29)27-14-13-23-21(17-27)10-12-25(30)28(23)16-20-3-2-4-22(26)15-20/h2-8,15,21,23H,9-14,16-17H2,1H3/t21-,23+/m1/s1
• InChIKey: FHSXOJNNXYSHPW-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-[3-(4-methylphenyl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-[3-(4-methylphenyl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(3-fluorobenzyl)-6-[3-(4-methylphenyl)propanoyl]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): 3.6018336
• LogD (pH = 7.4): 3.601834
• Log P: 3.601834
• 摩尔折射率: 115.8148 cm^3
• 极化性: 44.392475 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: 3.05
• LOG S: -4.45
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5