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

• ChemBase编号: 678384
• 分子式: C21H31FN2O3
• 平均质量: 378.4808432
• 单一同位素质量: 378.23187108
• SMILES: N1(C2CC(OCC2)(C)C)C(=O)CCC1CCNCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1C1CCOC(C1)(C)C
• InChI: InChI=1S/C21H31FN2O3/c1-21(2)15-18(10-13-27-21)24-17(5-8-20(24)25)9-11-23-12-14-26-19-6-3-16(22)4-7-19/h3-4,6-7,17-18,23H,5,8-15H2,1-2H3
• InChIKey: CGVJSBJYFNZSMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethyloxan-4-yl)-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2,2-dimethyloxan-4-yl)-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one
• 别名: 1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3287338
• LogD (pH = 7.4): -0.23520128
• Log P: 1.8444794
• 摩尔折射率: 102.7157 cm^3
• 极化性: 40.268482 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.85
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8