1-(naphthalen-1-yl)-4-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}butane-1,4-dione

• ChemBase编号: 747122
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)CCC(=O)c2c3c(ccc2)cccc3)CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)CCC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C22H24N2O3/c25-19(18-7-3-5-16-4-1-2-6-17(16)18)8-9-21(27)24-12-10-22(11-13-24)14-20(26)23-15-22/h1-7H,8-15H2,(H,23,26)
• InChIKey: LTPCUYXJWSADRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(naphthalen-1-yl)-4-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}butane-1,4-dione
• IUPAC传统名: 1-(naphthalen-1-yl)-4-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}butane-1,4-dione
• 别名: 8-[4-(1-naphthyl)-4-oxobutanoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.148296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2019408
• LogD (pH = 7.4): 1.2019409
• Log P: 1.201941
• 摩尔折射率: 103.0843 cm^3
• 极化性: 40.946003 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.65
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4