1-[2-(dimethylamino)ethyl]-4-[3-(4-fluorophenoxy)azetidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 366146
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: N1(C(=O)C2CN(C(=O)C2)CCN(C)C)CC(C1)Oc1ccc(F)cc1
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CC(C1)Oc1ccc(cc1)F)C
• InChI: InChI=1S/C18H24FN3O3/c1-20(2)7-8-21-10-13(9-17(21)23)18(24)22-11-16(12-22)25-15-5-3-14(19)4-6-15/h3-6,13,16H,7-12H2,1-2H3
• InChIKey: PWDATEPVZHFFCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-[3-(4-fluorophenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-4-[3-(4-fluorophenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-4-{[3-(4-fluorophenoxy)-1-azetidinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.497909
• LogD (pH = 7.4): -0.74259514
• Log P: 0.35676646
• 摩尔折射率: 91.345 cm^3
• 极化性: 35.304775 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.19
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6