3-{[1-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 759105
• 分子式: C18H18ClN3O3
• 平均质量: 359.80682
• 单一同位素质量: 359.10366913
• SMILES: c1(C(=O)N2CC(Cc3cc(C(=O)N)ccc3)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C18H18ClN3O3/c19-15-8-14(9-21-17(15)24)18(25)22-5-4-12(10-22)6-11-2-1-3-13(7-11)16(20)23/h1-3,7-9,12H,4-6,10H2,(H2,20,23)(H,21,24)
• InChIKey: RDKKAAPIOFSEGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-{[1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-({1-[(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.242681
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9528229
• LogD (pH = 7.4): 0.94741064
• Log P: 0.95289415
• 摩尔折射率: 96.2384 cm^3
• 极化性: 35.789528 Å^3
• 极化表面积: 92.5 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: 3
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.89
• 极化表面积: 96.26 Å^2
• 可自由旋转的化学键: 4