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

• ChemBase编号: 708794
• 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)Cc2ncccc2)CC(C1)N1CCOCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C18H24N4O3/c23-17-9-14(10-21(17)11-15-3-1-2-4-19-15)18(24)22-12-16(13-22)20-5-7-25-8-6-20/h1-4,14,16H,5-13H2
• InChIKey: UDXCZCQZFFXICF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3624976
• LogD (pH = 7.4): -1.0654742
• Log P: -1.060213
• 摩尔折射率: 91.5844 cm^3
• 极化性: 35.848167 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