1-(4-methoxyphenyl)-4-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}butane-1,4-dione

• ChemBase编号: 567179
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)CCC2(CN(CC2)C)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCC2(CC1)CCN(C2)C
• InChI: InChI=1S/C20H28N2O3/c1-21-12-9-20(15-21)10-13-22(14-11-20)19(24)8-7-18(23)16-3-5-17(25-2)6-4-16/h3-6H,7-15H2,1-2H3
• InChIKey: XWZCDOKHZHAGNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}butane-1,4-dione
• IUPAC传统名: 1-(4-methoxyphenyl)-4-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}butane-1,4-dione
• 别名: 1-(4-methoxyphenyl)-4-(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 15.146875
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8375676
• LogD (pH = 7.4): -0.15196161
• Log P: 1.2303692
• 摩尔折射率: 98.3685 cm^3
• 极化性: 38.114555 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.08
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5