7-(1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 734397
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1cn(C)c2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C19H21N3O4/c1-12-4-5-15-13(8-12)16(23)14(9-21(15)2)17(24)22-7-3-6-19(11-22)10-20-18(25)26-19/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,20,25)
• InChIKey: YYNIUUVBPLERNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(1,6-dimethyl-4-oxoquinoline-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 1,6-dimethyl-3-[(2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)carbonyl]-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.723762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3858864
• LogD (pH = 7.4): 1.3858966
• Log P: 1.3858986
• 摩尔折射率: 96.1336 cm^3
• 极化性: 36.107727 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.45
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 1