2-(2-hydroxyethyl)-8-[(2-methoxy-3,5-dimethylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 540441
• 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)CN1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2cc(C)cc(c2OC)C)CCC1=O
• InChI: InChI=1S/C21H32N2O3/c1-16-11-17(2)20(26-3)18(12-16)13-22-8-4-6-21(14-22)7-5-19(25)23(15-21)9-10-24/h11-12,24H,4-10,13-15H2,1-3H3
• InChIKey: FIHDBQBEFSUWAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[(2-methoxy-3,5-dimethylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[(2-methoxy-3,5-dimethylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-(2-methoxy-3,5-dimethylbenzyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8950387
• LogD (pH = 7.4): 0.8086705
• Log P: 2.134163
• 摩尔折射率: 104.4467 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: 2.29
• LOG S: -3.78
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5