2-(3-hydroxypropyl)-9-[4-(2-methylpropyl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 423223
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(cc1)CC(C)C)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2ccc(cc2)CC(C)C)CCC1=O
• InChI: InChI=1S/C23H34N2O3/c1-18(2)16-19-4-6-20(7-5-19)22(28)24-13-10-23(11-14-24)9-8-21(27)25(17-23)12-3-15-26/h4-7,18,26H,3,8-17H2,1-2H3
• InChIKey: ALMGVGFUBZKTJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2152166
• LogD (pH = 7.4): 2.215217
• Log P: 2.215217
• 摩尔折射率: 112.0414 cm^3
• 极化性: 42.91729 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.8
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6