3-[({[(2S)-5-oxopyrrolidin-2-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 447215
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1cc2ccccc2[nH]c1=O)Cc1ccccn1
• InChI: InChI=1S/C21H22N4O2/c26-20-9-8-18(23-20)14-25(13-17-6-3-4-10-22-17)12-16-11-15-5-1-2-7-19(15)24-21(16)27/h1-7,10-11,18H,8-9,12-14H2,(H,23,26)(H,24,27)/t18-/m0/s1
• InChIKey: LYEDFVUZXDMALR-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[(2S)-5-oxopyrrolidin-2-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[({[(2S)-5-oxopyrrolidin-2-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]-1H-quinolin-2-one
• 别名: 3-{[{[(2S)-5-oxopyrrolidin-2-yl]methyl}(pyridin-2-ylmethyl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.430684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15237659
• LogD (pH = 7.4): 1.2484486
• Log P: 1.3175737
• 摩尔折射率: 105.0304 cm^3
• 极化性: 39.74038 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.31
• LOG S: -2.12
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6