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

• ChemBase编号: 462511
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)c2cc(c(cc2)O)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccc(c(c1)C)O)C1CCCCC1
• InChI: InChI=1S/C22H30N2O3/c1-16-14-17(8-9-19(16)25)20(26)23-13-11-22(15-23)10-5-12-24(21(22)27)18-6-3-2-4-7-18/h8-9,14,18,25H,2-7,10-13,15H2,1H3
• InChIKey: CCWOFGOWZUWKCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8282385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.232069
• LogD (pH = 7.4): 3.2164657
• Log P: 3.2322738
• 摩尔折射率: 105.579 cm^3
• 极化性: 40.33763 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.59
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2