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

• ChemBase编号: 552051
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CC(C1)NCc1ccc(cc1)OCCO)C1CCCCCC1
• Canonical SMILES: OCCOc1ccc(cc1)CNC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C20H30N2O3/c23-11-12-25-19-9-7-16(8-10-19)14-21-17-13-20(24)22(15-17)18-5-3-1-2-4-6-18/h7-10,17-18,21,23H,1-6,11-15H2
• InChIKey: PTBFYFHSZBYGGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6491928
• LogD (pH = 7.4): 1.0166814
• Log P: 2.1713083
• 摩尔折射率: 97.7775 cm^3
• 极化性: 38.67862 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.25
• LOG S: -2.92
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7