9-(3,4-dimethylbenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 431399
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCO)CC1)c1cc(c(cc1)C)C
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2ccc(c(c2)C)C)CCC1=O
• InChI: InChI=1S/C20H28N2O3/c1-15-3-4-17(13-16(15)2)19(25)21-9-7-20(8-10-21)6-5-18(24)22(14-20)11-12-23/h3-4,13,23H,5-12,14H2,1-2H3
• InChIKey: RSVXXVSDOPVJEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.492522
• LogD (pH = 7.4): 1.4925224
• Log P: 1.4925224
• 摩尔折射率: 98.4666 cm^3
• 极化性: 37.32294 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: 0.93
• LOG S: -2.51
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3