6-methyl-4-[3-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 517346
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CC(C(=O)N3CCCC3)CCC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H25N3O3/c1-14-6-7-18-16(11-14)17(12-19(25)22-18)21(27)24-10-4-5-15(13-24)20(26)23-8-2-3-9-23/h6-7,11-12,15H,2-5,8-10,13H2,1H3,(H,22,25)
• InChIKey: YXAIEUGDLSEKIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[3-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-4-[3-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 6-methyl-4-{[3-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]carbonyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.629287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5172845
• LogD (pH = 7.4): 1.5172852
• Log P: 1.5172856
• 摩尔折射率: 105.3197 cm^3
• 极化性: 39.135715 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: 1.31
• LOG S: -3.0
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2