N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1-propanoylpyrrolidine-2-carboxamide

• ChemBase编号: 452464
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: C(=O)(N(C1CC1)Cc1ccc(SC)cc1)C1N(C(=O)CC)CCC1
• Canonical SMILES: CCC(=O)N1CCCC1C(=O)N(C1CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H26N2O2S/c1-3-18(22)20-12-4-5-17(20)19(23)21(15-8-9-15)13-14-6-10-16(24-2)11-7-14/h6-7,10-11,15,17H,3-5,8-9,12-13H2,1-2H3
• InChIKey: SXEBKFNWKGYIIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1-propanoylpyrrolidine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1-propanoylpyrrolidine-2-carboxamide
• 别名: N-cyclopropyl-N-[4-(methylthio)benzyl]-1-propionylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.95117
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.672001
• LogD (pH = 7.4): 2.6720011
• Log P: 2.6720011
• 摩尔折射率: 98.4554 cm^3
• 极化性: 38.265663 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.96
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6