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

• ChemBase编号: 519345
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: N1(C(=O)C2CN(C(=O)C2)Cc2cnccc2)CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)C1CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C19H20N4O2/c24-18-7-16(11-22(18)10-14-3-1-5-20-8-14)19(25)23-12-17(13-23)15-4-2-6-21-9-15/h1-6,8-9,16-17H,7,10-13H2
• InChIKey: JXZGUONCGAEECP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[3-(3-pyridinyl)-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): -0.70307815
• LogD (pH = 7.4): -0.54839486
• Log P: -0.54618114
• 摩尔折射率: 92.5627 cm^3
• 极化性: 35.66071 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.8
• LOG S: -0.98
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4