7-cyclohexyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 794410
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C1(=O)C2(CN(Cc3cc(c(cc3)OC)O)CC2)CCCN1C1CCCCC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C22H32N2O3/c1-27-20-9-8-17(14-19(20)25)15-23-13-11-22(16-23)10-5-12-24(21(22)26)18-6-3-2-4-7-18/h8-9,14,18,25H,2-7,10-13,15-16H2,1H3
• InChIKey: KEAQZQYDTYYCEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-(3-hydroxy-4-methoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.902703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12934083
• LogD (pH = 7.4): 1.8091062
• Log P: 2.9356668
• 摩尔折射率: 106.6719 cm^3
• 极化性: 41.619267 Å^3
• 极化表面积: 53.01 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: 2.9
• LOG S: -4.39
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4