3-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 734749
• 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)CN1C(=O)OC2(C1)CCNCC2
• Canonical SMILES: O=C1OC2(CN1Cc1cc3ccccc3n(c1=O)C)CCNCC2
• InChI: InChI=1S/C18H21N3O3/c1-20-15-5-3-2-4-13(15)10-14(16(20)22)11-21-12-18(24-17(21)23)6-8-19-9-7-18/h2-5,10,19H,6-9,11-12H2,1H3
• InChIKey: PKEYIRHXYOWNON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methyl-3-[(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6702273
• LogD (pH = 7.4): -1.7326407
• Log P: 0.5269217
• 摩尔折射率: 90.2255 cm^3
• 极化性: 34.703976 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: 1.9
• LOG S: -3.21
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2