1-ethyl-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 831926
• 分子式: C18H26N2OS
• 平均质量: 318.47684
• 单一同位素质量: 318.17658446
• SMILES: C1(C(=O)N(CC=C)CCSc2ccccc2)CN(CC1)CC
• Canonical SMILES: C=CCN(C(=O)C1CCN(C1)CC)CCSc1ccccc1
• InChI: InChI=1S/C18H26N2OS/c1-3-11-20(13-14-22-17-8-6-5-7-9-17)18(21)16-10-12-19(4-2)15-16/h3,5-9,16H,1,4,10-15H2,2H3
• InChIKey: JGLIZSNHHMVUDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• 别名: N-allyl-1-ethyl-N-[2-(phenylthio)ethyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.4951827
• LogD (pH = 7.4): 0.8370401
• Log P: 2.8733387
• 摩尔折射率: 96.193 cm^3
• 极化性: 37.25483 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 4.07
• LOG S: -5.0
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8