8-[(3-hydroxy-4-methoxyphenyl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 678134
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(c(cc1)OC)O)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2ccc(c(c2)O)OC)CCC1=O
• InChI: InChI=1S/C19H28N2O4/c1-25-17-4-3-15(11-16(17)23)12-20-8-2-6-19(13-20)7-5-18(24)21(14-19)9-10-22/h3-4,11,22-23H,2,5-10,12-14H2,1H3
• InChIKey: VEPJVMBXFHWMDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-hydroxy-4-methoxyphenyl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(3-hydroxy-4-methoxyphenyl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-(3-hydroxy-4-methoxybenzyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.86226
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7230643
• LogD (pH = 7.4): 0.044784725
• Log P: 0.6960934
• 摩尔折射率: 96.3452 cm^3
• 极化性: 37.45528 Å^3
• 极化表面积: 73.24 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: 2
• Log P: 0.42
• LOG S: -2.1
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5