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

• ChemBase编号: 436050
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCCC)CCC1)c1c(c(O)ccc1)C
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2cccc(c2C)O)CCC1=O
• InChI: InChI=1S/C21H30N2O3/c1-3-4-12-22-14-21(11-9-19(22)25)10-6-13-23(15-21)20(26)17-7-5-8-18(24)16(17)2/h5,7-8,24H,3-4,6,9-15H2,1-2H3
• InChIKey: GBAZQHMSUQGOLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.277353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8453715
• LogD (pH = 7.4): 2.8397565
• Log P: 2.8454442
• 摩尔折射率: 102.8336 cm^3
• 极化性: 39.224743 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: 2.47
• LOG S: -3.34
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4