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

• ChemBase编号: 826716
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: c1(c(c(cc(c1)C)C)OC)CN1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2cc(C)cc(c2OC)C)CCC1=O
• InChI: InChI=1S/C21H32N2O3/c1-16-12-17(2)20(26-3)18(13-16)14-22-8-6-21(7-9-22)5-4-19(25)23(15-21)10-11-24/h12-13,24H,4-11,14-15H2,1-3H3
• InChIKey: KXMSQKBJNFMRRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[(2-methoxy-3,5-dimethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[(2-methoxy-3,5-dimethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-(2-methoxy-3,5-dimethylbenzyl)-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): -1.1236438
• LogD (pH = 7.4): 0.5433712
• Log P: 1.9782554
• 摩尔折射率: 104.6007 cm^3
• 极化性: 40.366573 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.67
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5