2-(2-hydroxyethyl)-8-{2-[4-(hydroxymethyl)phenyl]acetyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 860110
• 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)CO)CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)Cc2ccc(cc2)CO)CCC1=O
• InChI: InChI=1S/C20H28N2O4/c23-11-10-22-15-20(8-6-18(22)25)7-1-9-21(14-20)19(26)12-16-2-4-17(13-24)5-3-16/h2-5,23-24H,1,6-15H2
• InChIKey: IRFLNLAEWPWCIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16559765
• LogD (pH = 7.4): -0.16559736
• Log P: -0.16559735
• 摩尔折射率: 99.0975 cm^3
• 极化性: 38.31922 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.903274

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.1
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5