(4aS,8aR)-6-[(4-fluoro-3-methoxyphenyl)methyl]-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 582127
• 分子式: C20H29FN2O2S
• 平均质量: 380.5198632
• 单一同位素质量: 380.1933774
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(c(cc2)F)OC)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C20H29FN2O2S/c1-25-19-12-15(4-6-17(19)21)13-22-10-8-18-16(14-22)5-7-20(24)23(18)9-3-11-26-2/h4,6,12,16,18H,3,5,7-11,13-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: KEANARFRKQBQKL-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(4-fluoro-3-methoxyphenyl)methyl]-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(4-fluoro-3-methoxyphenyl)methyl]-1-[3-(methylsulfanyl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(4-fluoro-3-methoxybenzyl)-1-[3-(methylthio)propyl]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): -0.10586416
• LogD (pH = 7.4): 1.6648703
• Log P: 2.4331748
• 摩尔折射率: 105.48 cm^3
• 极化性: 40.780575 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.44
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7