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

• ChemBase编号: 517646
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(c1c(c(ccc1)C)C)N1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2cccc(c2C)C)CCC1=O
• InChI: InChI=1S/C21H30N2O3/c1-16-5-3-6-18(17(16)2)20(26)22-12-9-21(10-13-22)8-7-19(25)23(15-21)11-4-14-24/h3,5-6,24H,4,7-15H2,1-2H3
• InChIKey: HCFISQLQCRGFNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,3-dimethylbenzoyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,3-dimethylbenzoyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,3-dimethylbenzoyl)-2-(3-hydroxypropyl)-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): 1.5524815
• LogD (pH = 7.4): 1.5524821
• Log P: 1.5524821
• 摩尔折射率: 103.332 cm^3
• 极化性: 39.162777 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.79
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4