5-chloro-3-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 457824
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1CCN(C(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)C(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C18H24ClN3O3/c1-11-14(16(23)20-12(2)15(11)19)18(25)22-8-4-7-21(9-10-22)17(24)13-5-3-6-13/h13H,3-10H2,1-2H3,(H,20,23)
• InChIKey: ZLEWIQMSVGPVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-4,6-dimethyl-1H-pyridin-2-one
• 别名: 5-chloro-3-{[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]carbonyl}-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55685663
• LogD (pH = 7.4): 0.5548327
• Log P: 0.55688345
• 摩尔折射率: 97.7394 cm^3
• 极化性: 36.740242 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.3
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2