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

• ChemBase编号: 347849
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C18H21N3O3/c1-19-11-18(24-17(19)23)7-8-21(12-18)10-14-9-13-5-3-4-6-15(13)20(2)16(14)22/h3-6,9H,7-8,10-12H2,1-2H3
• InChIKey: NFLJKQIBGDFHCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8264517
• LogD (pH = 7.4): -0.052863464
• Log P: 0.8500099
• 摩尔折射率: 90.6548 cm^3
• 极化性: 34.70398 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.74
• LOG S: -3.07
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 2