2-ethyl-9-[(3-hydroxyphenyl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 426652
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1cc(O)ccc1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2cccc(c2)O)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C24H30N2O2/c1-2-26-18-24(16-22(23(26)28)20-8-4-3-5-9-20)11-13-25(14-12-24)17-19-7-6-10-21(27)15-19/h3-10,15,22,27H,2,11-14,16-18H2,1H3
• InChIKey: FAAYGHAIBUOXSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(3-hydroxyphenyl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[(3-hydroxyphenyl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-(3-hydroxybenzyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.482391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6678157
• LogD (pH = 7.4): 2.4163477
• Log P: 3.2661836
• 摩尔折射率: 113.1618 cm^3
• 极化性: 43.914703 Å^3
• 极化表面积: 43.78 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: 3.37
• LOG S: -4.26
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4