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

• ChemBase编号: 865173
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: C1(C(=O)N2Cc3c(cc(SC)cc3)CC2)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)C1CC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C19H27N3O2S/c1-20(2)8-9-21-13-16(11-18(21)23)19(24)22-7-6-14-10-17(25-3)5-4-15(14)12-22/h4-5,10,16H,6-9,11-13H2,1-3H3
• InChIKey: RWEUTMCDOGDDMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.780324
• LogD (pH = 7.4): -0.02501004
• Log P: 1.0743515
• 摩尔折射率: 103.5563 cm^3
• 极化性: 39.79034 Å^3
• 极化表面积: 43.86 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: 1.48
• LOG S: -3.1
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5