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

• ChemBase编号: 618404
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: C12(C(=O)N(CCC3CCCCC3)CCC2)CN(C(=O)c2c(cc(cc2)C)O)CC1
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CCC2(C1)CCCN(C2=O)CCC1CCCCC1
• InChI: InChI=1S/C24H34N2O3/c1-18-8-9-20(21(27)16-18)22(28)26-15-12-24(17-26)11-5-13-25(23(24)29)14-10-19-6-3-2-4-7-19/h8-9,16,19,27H,2-7,10-15,17H2,1H3
• InChIKey: ZVLVOVPOYXCMJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.27757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.563182
• LogD (pH = 7.4): 4.510245
• Log P: 4.5639014
• 摩尔折射率: 114.9878 cm^3
• 极化性: 44.01886 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.02
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4