4-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 697846
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)C2CN(C(=O)C2)Cc2cnccc2)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)C1CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C21H23N3O3/c1-15-4-2-6-18(8-15)27-19-13-24(14-19)21(26)17-9-20(25)23(12-17)11-16-5-3-7-22-10-16/h2-8,10,17,19H,9,11-14H2,1H3
• InChIKey: QHQKHXSRBWBNTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}-1-(3-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1433678
• LogD (pH = 7.4): 1.2146324
• Log P: 1.2156421
• 摩尔折射率: 100.6064 cm^3
• 极化性: 39.002056 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -1.34
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5