6-chloro-2-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}methyl)-1,4-dihydroquinolin-4-one

• ChemBase编号: 571786
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: C1(=O)N(CC2(O1)CN(Cc1[nH]c3c(c(=O)c1)cc(cc3)Cl)CC2)C
• Canonical SMILES: Clc1ccc2c(c1)c(=O)cc([nH]2)CN1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H18ClN3O3/c1-20-9-17(24-16(20)23)4-5-21(10-17)8-12-7-15(22)13-6-11(18)2-3-14(13)19-12/h2-3,6-7H,4-5,8-10H2,1H3,(H,19,22)
• InChIKey: HRQSRTYEUCWCTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}methyl)-1,4-dihydroquinolin-4-one
• IUPAC传统名: 6-chloro-2-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}methyl)-1H-quinolin-4-one
• 别名: 6-chloro-2-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]non-7-yl)methyl]-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.102413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10956032
• LogD (pH = 7.4): 1.6908728
• Log P: 1.9831595
• 摩尔折射率: 93.3142 cm^3
• 极化性: 34.690445 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.21
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2