2-ethyl-9-[4-(hydroxymethyl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 853460
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(cc1)CO)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2ccc(cc2)CO)CCC1=O
• InChI: InChI=1S/C19H26N2O3/c1-2-20-14-19(8-7-17(20)23)9-11-21(12-10-19)18(24)16-5-3-15(13-22)4-6-16/h3-6,22H,2,7-14H2,1H3
• InChIKey: HREJMRAVKFDVEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[4-(hydroxymethyl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[4-(hydroxymethyl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[4-(hydroxymethyl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.891499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.74523944
• LogD (pH = 7.4): 0.74523973
• Log P: 0.7452398
• 摩尔折射率: 93.6564 cm^3
• 极化性: 35.63026 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.02
• LOG S: -2.9
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3