1-methyl-3-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 509563
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N1CCC(CN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C21H25N3O3/c1-22-18-6-3-2-5-16(18)13-17(20(22)26)21(27)23-11-8-15(9-12-23)14-24-10-4-7-19(24)25/h2-3,5-6,13,15H,4,7-12,14H2,1H3
• InChIKey: IRFJAAJPBHVYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}quinolin-2-one
• 别名: 1-methyl-3-({4-[(2-oxo-1-pyrrolidinyl)methyl]-1-piperidinyl}carbonyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6301648
• LogD (pH = 7.4): 0.63016516
• Log P: 0.6301652
• 摩尔折射率: 103.5206 cm^3
• 极化性: 39.21664 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.56
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3