3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 786942
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C17H22N2O2/c1-18-16-8-4-3-6-13(16)10-14(17(18)20)11-19-9-5-7-15(19)12-21-2/h3-4,6,8,10,15H,5,7,9,11-12H2,1-2H3/t15-/m0/s1
• InChIKey: IWQVZUKXPMEJOJ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-methylquinolin-2-one
• 别名: 3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4113019
• LogD (pH = 7.4): 0.24800108
• Log P: 1.7033234
• 摩尔折射率: 84.5084 cm^3
• 极化性: 32.37307 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.09
• LOG S: -3.07
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4