3-methyl-7-(8-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 520428
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(C(=O)N2CC3(OC(=O)N(C3)C)CCC2)c(=O)c2c([nH]c1)c(ccc2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C(=O)c1c[nH]c2c(c1=O)cccc2C
• InChI: InChI=1S/C19H21N3O4/c1-12-5-3-6-13-15(12)20-9-14(16(13)23)17(24)22-8-4-7-19(11-22)10-21(2)18(25)26-19/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H,20,23)
• InChIKey: ZISKCWNYENPENH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(8-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-(8-methyl-4-oxo-1H-quinoline-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 8-methyl-3-[(3-methyl-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: 8.016042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7723674
• LogD (pH = 7.4): 1.6846809
• Log P: 1.7736423
• 摩尔折射率: 96.7955 cm^3
• 极化性: 36.108967 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: 2.14
• LOG S: -3.62
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 1