1-[2-(methylsulfanyl)ethyl]-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-2-one

• ChemBase编号: 615188
• 分子式: C12H22N2OS
• 平均质量: 242.38088
• 单一同位素质量: 242.14528433
• SMILES: N1(C(=O)CCC1CCNCC=C)CCSC
• Canonical SMILES: CSCCN1C(CCNCC=C)CCC1=O
• InChI: InChI=1S/C12H22N2OS/c1-3-7-13-8-6-11-4-5-12(15)14(11)9-10-16-2/h3,11,13H,1,4-10H2,2H3
• InChIKey: ZVRTZSIFGNKHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylsulfanyl)ethyl]-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(methylsulfanyl)ethyl]-5-[2-(prop-2-en-1-ylamino)ethyl]pyrrolidin-2-one
• 别名: 5-[2-(allylamino)ethyl]-1-[2-(methylthio)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.2693772
• LogD (pH = 7.4): -1.2951262
• Log P: 0.9230091
• 摩尔折射率: 70.7032 cm^3
• 极化性: 27.657242 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.42
• LOG S: -0.98
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7