5-chloro-4,6-dimethyl-3-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 825054
• 分子式: C18H19ClN2O2S
• 平均质量: 362.87366
• 单一同位素质量: 362.08557654
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C18H19ClN2O2S/c1-10-15(17(22)20-11(2)16(10)19)18(23)21-7-6-12-8-14(24-3)5-4-13(12)9-21/h4-5,8H,6-7,9H2,1-3H3,(H,20,22)
• InChIKey: DXEIIIMQKIOXMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4,6-dimethyl-3-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-4,6-dimethyl-3-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one
• 别名: 5-chloro-4,6-dimethyl-3-{[6-(methylthio)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.671916
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5910976
• LogD (pH = 7.4): 2.5890725
• Log P: 2.5911236
• 摩尔折射率: 101.2336 cm^3
• 极化性: 37.782307 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.78
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2