1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 675076
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: C1(C(=O)N2CC=C(c3ccc(cc3)F)CC2)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCC(=CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H26FN3O2/c1-22(2)11-12-24-14-17(13-19(24)25)20(26)23-9-7-16(8-10-23)15-3-5-18(21)6-4-15/h3-7,17H,8-14H2,1-2H3
• InChIKey: WAUWBPKJRGRHPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-4-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8699504
• LogD (pH = 7.4): -0.114636354
• Log P: 0.98472524
• 摩尔折射率: 100.5732 cm^3
• 极化性: 38.091167 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.13
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5