2-(3-hydroxyphenyl)-1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 519480
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: N1(C(=O)Cc2cc(O)ccc2)CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)Cc1cccc(c1)O)c1ccccc1
• InChI: InChI=1S/C24H30N2O2/c1-25-17-21(20-7-3-2-4-8-20)16-24(18-25)10-12-26(13-11-24)23(28)15-19-6-5-9-22(27)14-19/h2-9,14,21,27H,10-13,15-18H2,1H3
• InChIKey: DXVYWMNVCMFQGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-(3-hydroxyphenyl)-1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}ethanone
• 别名: 3-[2-(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-2-oxoethyl]phenol

理论计算性质

JChem

• Acid pKa: 9.70867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06110543
• LogD (pH = 7.4): 1.3255838
• Log P: 2.6350992
• 摩尔折射率: 113.0653 cm^3
• 极化性: 43.838257 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.4
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3