9-(2,5-dimethylbenzoyl)-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 546321
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(c1c(ccc(c1)C)C)N1CCC2(CN(C(=O)CC2)CC(O)C)CC1
• Canonical SMILES: CC(CN1CC2(CCN(CC2)C(=O)c2cc(C)ccc2C)CCC1=O)O
• InChI: InChI=1S/C21H30N2O3/c1-15-4-5-16(2)18(12-15)20(26)22-10-8-21(9-11-22)7-6-19(25)23(14-21)13-17(3)24/h4-5,12,17,24H,6-11,13-14H2,1-3H3
• InChIKey: NTRDAYMYNFFZFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,5-dimethylbenzoyl)-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,5-dimethylbenzoyl)-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,5-dimethylbenzoyl)-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.268643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9090968
• LogD (pH = 7.4): 1.9090973
• Log P: 1.9090974
• 摩尔折射率: 102.8854 cm^3
• 极化性: 39.162544 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: 1.28
• LOG S: -2.91
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3