N-methyl-1-{[3-(methylsulfanyl)phenyl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 693697
• 分子式: C14H20N2OS
• 平均质量: 264.3864
• 单一同位素质量: 264.12963427
• SMILES: C1(C(=O)NC)CN(Cc2cc(SC)ccc2)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1cccc(c1)SC
• InChI: InChI=1S/C14H20N2OS/c1-15-14(17)12-6-7-16(10-12)9-11-4-3-5-13(8-11)18-2/h3-5,8,12H,6-7,9-10H2,1-2H3,(H,15,17)
• InChIKey: PZJOUTFOPDZMDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{[3-(methylsulfanyl)phenyl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-1-{[3-(methylsulfanyl)phenyl]methyl}pyrrolidine-3-carboxamide
• 别名: N-methyl-1-[3-(methylthio)benzyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.73922
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3792267
• LogD (pH = 7.4): 0.27458423
• Log P: 1.7440426
• 摩尔折射率: 77.7054 cm^3
• 极化性: 30.10889 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.09
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4