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

• ChemBase编号: 775104
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)Cc2cc(O)ccc2)CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)Cc2cccc(c2)O)CCC1=O
• InChI: InChI=1S/C19H26N2O4/c22-10-9-21-14-19(7-5-17(21)24)6-2-8-20(13-19)18(25)12-15-3-1-4-16(23)11-15/h1,3-4,11,22-23H,2,5-10,12-14H2
• InChIKey: JJMONCPGNIOUAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.298137
• LogD (pH = 7.4): 0.29424998
• Log P: 0.2981871
• 摩尔折射率: 94.2625 cm^3
• 极化性: 36.473812 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -1.49
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4