8-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 322999
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(=O)[nH]c3c(c1)cccc3)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)Cc1cc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C22H29N3O3/c1-3-6-16(2)25-15-22(28-21(25)27)9-11-24(12-10-22)14-18-13-17-7-4-5-8-19(17)23-20(18)26/h4-5,7-8,13,16H,3,6,9-12,14-15H2,1-2H3,(H,23,26)
• InChIKey: LEAXGUWOVZAXIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2-oxo-1H-quinolin-3-yl)methyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{[3-(1-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.555727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10211994
• LogD (pH = 7.4): 1.8754623
• Log P: 2.7863777
• 摩尔折射率: 110.6967 cm^3
• 极化性: 42.061802 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.33
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5