2-[4-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)morpholin-3-yl]-N-[2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 750369
• 分子式: C18H25ClN4O4
• 平均质量: 396.8685
• 单一同位素质量: 396.15643298
• SMILES: c1(C(=O)N2C(CC(=O)NCCN3CCCC3)COCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1c[nH]c(=O)c(c1)Cl)NCCN1CCCC1
• InChI: InChI=1S/C18H25ClN4O4/c19-15-9-13(11-21-17(15)25)18(26)23-7-8-27-12-14(23)10-16(24)20-3-6-22-4-1-2-5-22/h9,11,14H,1-8,10,12H2,(H,20,24)(H,21,25)
• InChIKey: UFRSNCOPZTZSKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)morpholin-3-yl]-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)morpholin-3-yl]-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• 别名: 2-{4-[(5-chloro-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-3-morpholinyl}-N-[2-(1-pyrrolidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.324165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7712753
• LogD (pH = 7.4): -2.036096
• Log P: -1.1486133
• 摩尔折射率: 102.2591 cm^3
• 极化性: 39.01013 Å^3
• 极化表面积: 90.98 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: 5
• 质子供体: 2
• Log P: -2.29
• LOG S: -1.45
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 6