2-(2-hydroxyethyl)-9-{2-[4-(hydroxymethyl)phenyl]acetyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 779160
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1ccc(cc1)CO)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCC1=O)CCN(CC2)C(=O)Cc1ccc(cc1)CO
• InChI: InChI=1S/C20H28N2O4/c23-12-11-22-15-20(6-5-18(22)25)7-9-21(10-8-20)19(26)13-16-1-3-17(14-24)4-2-16/h1-4,23-24H,5-15H2
• InChIKey: XGLZHEWVVFJZQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-{2-[4-(hydroxymethyl)phenyl]acetyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-{2-[4-(hydroxymethyl)phenyl]acetyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-{[4-(hydroxymethyl)phenyl]acetyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.903274
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.321505
• LogD (pH = 7.4): -0.32150483
• Log P: -0.3215048
• 摩尔折射率: 99.2515 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.99
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5