2-(2-hydroxyethyl)-9-(4-methoxy-3,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 347702
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C(=O)(c1cc(c(c(c1)C)OC)C)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2cc(C)c(c(c2)C)OC)CCC1=O
• InChI: InChI=1S/C21H30N2O4/c1-15-12-17(13-16(2)19(15)27-3)20(26)22-8-6-21(7-9-22)5-4-18(25)23(14-21)10-11-24/h12-13,24H,4-11,14H2,1-3H3
• InChIKey: LUTSHCFHSIMMRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-(4-methoxy-3,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-(4-methoxy-3,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-(4-methoxy-3,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3348507
• LogD (pH = 7.4): 1.334851
• Log P: 1.334851
• 摩尔折射率: 104.9298 cm^3
• 极化性: 39.855873 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.17
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4