1-cycloheptyl-4-({[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}amino)pyrrolidin-2-one

• ChemBase编号: 558287
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(C(=O)CC(C1)NCc1ccc(C#CCCO)cc1)C1CCCCCC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CNC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C22H30N2O2/c25-14-6-5-7-18-10-12-19(13-11-18)16-23-20-15-22(26)24(17-20)21-8-3-1-2-4-9-21/h10-13,20-21,23,25H,1-4,6,8-9,14-17H2
• InChIKey: CZDJNHGWJNPEPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-4-({[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-cycloheptyl-4-({[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}amino)pyrrolidin-2-one
• 别名: 1-cycloheptyl-4-{[4-(4-hydroxy-1-butyn-1-yl)benzyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1784115
• LogD (pH = 7.4): 1.8365287
• Log P: 3.014237
• 摩尔折射率: 102.2248 cm^3
• 极化性: 40.582973 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -3.84
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7