9-[(3-hydroxy-4-methoxyphenyl)methyl]-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one

• ChemBase编号: 545090
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N1(C(=O)CN(CC21CCCC2)Cc1cc(c(cc1)OC)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC21CCCC2)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C23H28N2O4/c1-28-19-8-6-18(7-9-19)25-22(27)15-24(16-23(25)11-3-4-12-23)14-17-5-10-21(29-2)20(26)13-17/h5-10,13,26H,3-4,11-12,14-16H2,1-2H3
• InChIKey: GROBLEPHRCDRMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-hydroxy-4-methoxyphenyl)methyl]-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one
• IUPAC传统名: 9-[(3-hydroxy-4-methoxyphenyl)methyl]-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one
• 别名: 9-(3-hydroxy-4-methoxybenzyl)-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one

理论计算性质

JChem

• Acid pKa: 9.851856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4011056
• LogD (pH = 7.4): 3.1509397
• Log P: 3.1790316
• 摩尔折射率: 111.3196 cm^3
• 极化性: 43.39773 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 4.68
• LOG S: -3.04
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3