3-(3-acetylphenyl)-1-methyl-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 777548
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: c12c(n(c(=O)c(c1)c1cc(C(=O)C)ccc1)C)CCN(C2)C1CCSC1
• Canonical SMILES: CC(=O)c1cccc(c1)c1cc2CN(CCc2n(c1=O)C)C1CSCC1
• InChI: InChI=1S/C21H24N2O2S/c1-14(24)15-4-3-5-16(10-15)19-11-17-12-23(18-7-9-26-13-18)8-6-20(17)22(2)21(19)25/h3-5,10-11,18H,6-9,12-13H2,1-2H3
• InChIKey: OVDMPHVDLBEMST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-acetylphenyl)-1-methyl-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-acetylphenyl)-1-methyl-6-(thiolan-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-acetylphenyl)-1-methyl-6-(tetrahydro-3-thienyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.45
• 极化表面积: 42.31 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.9946575
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.32920668
• LogD (pH = 7.4): 1.2359413
• Log P: 1.5081025
• 摩尔折射率: 109.289 cm^3
• 极化性: 41.197964 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3