1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 760419
• 分子式: C23H31N3O2S
• 平均质量: 413.57614
• 单一同位素质量: 413.21369825
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C1CCSC1)c1cc(OC)ccc1)CCN(C)C
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN(C)C)C1CSCC1
• InChI: InChI=1S/C23H31N3O2S/c1-24(2)10-11-26-22-7-9-25(19-8-12-29-16-19)15-18(22)14-21(23(26)27)17-5-4-6-20(13-17)28-3/h4-6,13-14,19H,7-12,15-16H2,1-3H3
• InChIKey: WCDGAGYHGJZZHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4054399
• LogD (pH = 7.4): 0.12988998
• Log P: 1.8114283
• 摩尔折射率: 123.3685 cm^3
• 极化性: 47.037838 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -2.36
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4