2-(1-ethylpyrrolidine-3-carbonyl)-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 556571
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: N1(C(=O)C2CN(CC2)CC)Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CCN1CCC(C1)C(=O)N1CCc2c(C1)ccc(c2)SC
• InChI: InChI=1S/C17H24N2OS/c1-3-18-8-6-15(11-18)17(20)19-9-7-13-10-16(21-2)5-4-14(13)12-19/h4-5,10,15H,3,6-9,11-12H2,1-2H3
• InChIKey: UPCKAMBXHJAFDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpyrrolidine-3-carbonyl)-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-ethylpyrrolidine-3-carbonyl)-6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(1-ethylpyrrolidin-3-yl)carbonyl]-6-(methylthio)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.99855715
• LogD (pH = 7.4): 0.3479312
• Log P: 2.3644152
• 摩尔折射率: 90.6603 cm^3
• 极化性: 34.90481 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.85
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3