5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[1-(6-methoxynaphthalen-2-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 337115
• 分子式: C27H31FN2O3
• 平均质量: 450.5450432
• 单一同位素质量: 450.23187108
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)C(c1cc2c(cc(cc2)OC)cc1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(N1C(CCNCCOc2ccc(cc2)F)CCC1=O)C
• InChI: InChI=1S/C27H31FN2O3/c1-19(20-3-4-22-18-26(32-2)9-5-21(22)17-20)30-24(8-12-27(30)31)13-14-29-15-16-33-25-10-6-23(28)7-11-25/h3-7,9-11,17-19,24,29H,8,12-16H2,1-2H3
• InChIKey: OQJZEATXYIUCLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[1-(6-methoxynaphthalen-2-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[1-(6-methoxynaphthalen-2-yl)ethyl]pyrrolidin-2-one
• 别名: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[1-(6-methoxy-2-naphthyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9857837
• LogD (pH = 7.4): 2.0793228
• Log P: 4.158995
• 摩尔折射率: 127.128 cm^3
• 极化性: 50.688087 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.88
• LOG S: -4.23
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9