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

• ChemBase编号: 729251
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2ccc(c(c2)C)O)CCC1=O
• InChI: InChI=1S/C21H30N2O3/c1-3-4-11-22-14-21(10-8-19(22)25)9-5-12-23(15-21)20(26)17-6-7-18(24)16(2)13-17/h6-7,13,24H,3-5,8-12,14-15H2,1-2H3
• InChIKey: VRGMJGQCACTJAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.845241
• LogD (pH = 7.4): 2.829649
• Log P: 2.8454442
• 摩尔折射率: 102.8336 cm^3
• 极化性: 39.223297 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: 2.45
• LOG S: -3.33
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4