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

• ChemBase编号: 358875
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)C2CN(C(=O)C2)Cc2cnccc2)CC(C1)N1CCOCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C18H24N4O3/c23-17-8-15(11-21(17)10-14-2-1-3-19-9-14)18(24)22-12-16(13-22)20-4-6-25-7-5-20/h1-3,9,15-16H,4-8,10-13H2
• InChIKey: SPUOIXFZSMZROF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4985576
• LogD (pH = 7.4): -1.1477281
• Log P: -1.1416849
• 摩尔折射率: 92.1066 cm^3
• 极化性: 35.84734 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: -1.67
• LOG S: -0.29
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4