2-ethyl-8-[(4-oxo-1,4-dihydroquinolin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 530224
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)CN1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)Cc2cc(=O)c3c([nH]2)cccc3)CCC1=O
• InChI: InChI=1S/C21H27N3O2/c1-2-24-15-21(10-8-20(24)26)9-5-11-23(14-21)13-16-12-19(25)17-6-3-4-7-18(17)22-16/h3-4,6-7,12H,2,5,8-11,13-15H2,1H3,(H,22,25)
• InChIKey: SBUBIZAKWBNNDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[(4-oxo-1,4-dihydroquinolin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-[(4-oxo-1H-quinolin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[(4-oxo-1,4-dihydro-2-quinolinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.428701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1818236
• LogD (pH = 7.4): 1.5706246
• Log P: 2.211098
• 摩尔折射率: 105.865 cm^3
• 极化性: 39.44627 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 4.03
• LOG S: -5.22
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3