8-[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 317206
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c12oc(=O)cc(c1ccc(c2)CN1CCC2(CC(=O)NC2)CC1)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H22N2O3/c1-13-8-18(23)24-16-9-14(2-3-15(13)16)11-21-6-4-19(5-7-21)10-17(22)20-12-19/h2-3,8-9H,4-7,10-12H2,1H3,(H,20,22)
• InChIKey: RJGHSGOANFJOTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(4-methyl-2-oxochromen-7-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.253201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.647211
• LogD (pH = 7.4): 0.10139169
• Log P: 1.2404495
• 摩尔折射率: 92.0377 cm^3
• 极化性: 35.387276 Å^3
• 极化表面积: 58.64 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: 0.6
• LOG S: -2.09
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 2