1-(2-methoxyethyl)-4-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]pyrrolidin-2-one

• ChemBase编号: 588269
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: C1(C(=O)N2Cc3c(cc(SC)cc3)CC2)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CCc2c(C1)ccc(c2)SC
• InChI: InChI=1S/C18H24N2O3S/c1-23-8-7-19-12-15(10-17(19)21)18(22)20-6-5-13-9-16(24-2)4-3-14(13)11-20/h3-4,9,15H,5-8,10-12H2,1-2H3
• InChIKey: IIGWYYVDWCAYJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0087315
• LogD (pH = 7.4): 1.0087315
• Log P: 1.0087315
• 摩尔折射率: 96.5807 cm^3
• 极化性: 37.124874 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.88
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5