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

• ChemBase编号: 774339
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(C(=O)N2CCC3(CC(=O)NC3)CC2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C19H21N3O3/c1-21-15-5-3-2-4-13(15)14(10-17(21)24)18(25)22-8-6-19(7-9-22)11-16(23)20-12-19/h2-5,10H,6-9,11-12H2,1H3,(H,20,23)
• InChIKey: MQOSCTVNMFPYIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methyl-2-oxo-1,2-dihydroquinoline-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(1-methyl-2-oxoquinoline-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 1-methyl-4-[(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]-2(1H)-quinolinone

理论计算性质

JChem

• LogD (pH = 7.4): -0.19099635
• Log P: -0.19099626
• 摩尔折射率: 93.6743 cm^3
• 极化性: 35.536476 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 14.029258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19099702

Provided by Chembridge

• Log P: -0.43
• LOG S: -2.62
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 1