1-cyclooctyl-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one

• ChemBase编号: 453433
• 分子式: C22H33FN2O2
• 平均质量: 376.5080232
• 单一同位素质量: 376.25260653
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)C1CCCCCCC1
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1C1CCCCCCC1
• InChI: InChI=1S/C22H33FN2O2/c23-18-8-11-21(12-9-18)27-17-16-24-15-14-20-10-13-22(26)25(20)19-6-4-2-1-3-5-7-19/h8-9,11-12,19-20,24H,1-7,10,13-17H2
• InChIKey: IGHLKTKHFAERJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclooctyl-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-cyclooctyl-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one
• 别名: 1-cyclooctyl-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7013363
• LogD (pH = 7.4): 1.7948688
• Log P: 3.8745496
• 摩尔折射率: 105.3994 cm^3
• 极化性: 41.399483 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.8
• LOG S: -3.53
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8