8-(3-hydroxy-4-methylbenzoyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 748197
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)c2ccc(c(c2)O)C)CCC1=O)C
• InChI: InChI=1S/C22H32N2O3/c1-16(2)8-12-23-14-22(10-7-20(23)26)9-4-11-24(15-22)21(27)18-6-5-17(3)19(25)13-18/h5-6,13,16,25H,4,7-12,14-15H2,1-3H3
• InChIKey: ZEKNWGCVKKDCBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-hydroxy-4-methylbenzoyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-hydroxy-4-methylbenzoyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-hydroxy-4-methylbenzoyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.197776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1323762
• LogD (pH = 7.4): 3.1256413
• Log P: 3.1324632
• 摩尔折射率: 107.3822 cm^3
• 极化性: 41.06354 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: 2.82
• LOG S: -3.74
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4