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

• ChemBase编号: 383478
• 分子式: C24H27N3O2S
• 平均质量: 421.55508
• 单一同位素质量: 421.18239812
• SMILES: c1(c(=O)n(c2c(c1)CN(CC2)C1CCSC1)C)c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cc2CN(CCc2n(c1=O)C)C1CSCC1
• InChI: InChI=1S/C24H27N3O2S/c1-15-4-5-19-18(6-7-22(29-3)23(19)25-15)20-12-16-13-27(17-9-11-30-14-17)10-8-21(16)26(2)24(20)28/h4-7,12,17H,8-11,13-14H2,1-3H3
• InChIKey: ULNXTCDWCZNDAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-6-(thiolan-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(8-methoxy-2-methyl-5-quinolinyl)-1-methyl-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): -0.5580445
• LogD (pH = 7.4): 1.2164526
• Log P: 2.0818086
• 摩尔折射率: 123.8622 cm^3
• 极化性: 48.384434 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.46
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 2