5-(2-{[(3-methylphenyl)methyl]amino}ethyl)-1-[3-(methylsulfanyl)propyl]pyrrolidin-2-one

• ChemBase编号: 677455
• 分子式: C18H28N2OS
• 平均质量: 320.49272
• 单一同位素质量: 320.19223453
• SMILES: N1(C(=O)CCC1CCNCc1cc(ccc1)C)CCCSC
• Canonical SMILES: CSCCCN1C(CCNCc2cccc(c2)C)CCC1=O
• InChI: InChI=1S/C18H28N2OS/c1-15-5-3-6-16(13-15)14-19-10-9-17-7-8-18(21)20(17)11-4-12-22-2/h3,5-6,13,17,19H,4,7-12,14H2,1-2H3
• InChIKey: APUGSGOPWGXLEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(3-methylphenyl)methyl]amino}ethyl)-1-[3-(methylsulfanyl)propyl]pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(3-methylphenyl)methyl]amino}ethyl)-1-[3-(methylsulfanyl)propyl]pyrrolidin-2-one
• 别名: 5-{2-[(3-methylbenzyl)amino]ethyl}-1-[3-(methylthio)propyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.55280554
• LogD (pH = 7.4): 0.37514287
• Log P: 2.645521
• 摩尔折射率: 95.9057 cm^3
• 极化性: 37.426735 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.17
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8