N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 712144
• 分子式: C16H22N2OS
• 平均质量: 290.42368
• 单一同位素质量: 290.14528433
• SMILES: N(C(=O)C1NCCC1)(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)C1CCCN1)C1CC1
• InChI: InChI=1S/C16H22N2OS/c1-20-14-8-4-12(5-9-14)11-18(13-6-7-13)16(19)15-3-2-10-17-15/h4-5,8-9,13,15,17H,2-3,6-7,10-11H2,1H3
• InChIKey: QOKOBSJGDIBLPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: N-cyclopropyl-N-[4-(methylthio)benzyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.84537655
• LogD (pH = 7.4): 0.004042792
• Log P: 2.361523
• 摩尔折射率: 84.2626 cm^3
• 极化性: 33.063686 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.42
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5