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

• ChemBase编号: 747159
• 分子式: C25H33FN4O3
• 平均质量: 456.5529232
• 单一同位素质量: 456.25366916
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)CC(N1CCOCC1)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1CC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C25H33FN4O3/c26-21-1-4-23(5-2-21)33-16-13-28-12-9-22-3-6-25(31)30(22)19-24(20-7-10-27-11-8-20)29-14-17-32-18-15-29/h1-2,4-5,7-8,10-11,22,24,28H,3,6,9,12-19H2
• InChIKey: CLDAADIEVUILHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.226044
• LogD (pH = 7.4): -0.543066
• Log P: 1.5528536
• 摩尔折射率: 124.4027 cm^3
• 极化性: 48.640507 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -0.68
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 11