4-{[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl}-N-methylbenzamide

• ChemBase编号: 776885
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(C(=O)NC)cc1)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2ccc(cc2)C(=O)NC)CCC1=O
• InChI: InChI=1S/C21H31N3O3/c1-22-20(27)18-5-3-17(4-6-18)15-23-12-9-21(10-13-23)8-7-19(26)24(16-21)11-2-14-25/h3-6,25H,2,7-16H2,1H3,(H,22,27)
• InChIKey: GAWYIUBBBHJAQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl}-N-methylbenzamide
• IUPAC传统名: 4-{[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl}-N-methylbenzamide
• 别名: 4-{[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]methyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.816653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8273056
• LogD (pH = 7.4): -1.143093
• Log P: 0.24336001
• 摩尔折射率: 106.8956 cm^3
• 极化性: 40.838463 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.39
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6