7-(2-hydroxyethyl)-2-{2-[4-(hydroxymethyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 648106
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)Cc1ccc(cc1)CO
• InChI: InChI=1S/C19H26N2O4/c22-11-10-20-8-1-6-19(18(20)25)7-9-21(14-19)17(24)12-15-2-4-16(13-23)5-3-15/h2-5,22-23H,1,6-14H2
• InChIKey: JOSZGMUTNNTWKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-{2-[4-(hydroxymethyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-{2-[4-(hydroxymethyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-{[4-(hydroxymethyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.903275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25413942
• LogD (pH = 7.4): -0.25413913
• Log P: -0.25413913
• 摩尔折射率: 94.7023 cm^3
• 极化性: 36.483036 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: -0.3
• LOG S: -2.78
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5