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

• ChemBase编号: 746670
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)Cc2ccc(cc2)OC)CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)Cc2ccc(cc2)OC)CCC1=O
• InChI: InChI=1S/C20H28N2O4/c1-26-17-5-3-16(4-6-17)13-19(25)21-10-2-8-20(14-21)9-7-18(24)22(15-20)11-12-23/h3-6,23H,2,7-15H2,1H3
• InChIKey: IHBRDAJRKLRLOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44408086
• LogD (pH = 7.4): 0.44408113
• Log P: 0.44408116
• 摩尔折射率: 98.7448 cm^3
• 极化性: 38.380222 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.06
• LOG S: -2.73
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5