9-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3,9-diazaspiro[5.5]undecane-2,4-dione

• ChemBase编号: 774633
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C(=O)(N1CCC2(CC(=O)NC(=O)C2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C1NC(=O)CC2(C1)CCN(CC2)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H28N2O4/c1-20(2,27)7-6-15-4-3-5-16(12-15)19(26)23-10-8-21(9-11-23)13-17(24)22-18(25)14-21/h3-5,12,27H,6-11,13-14H2,1-2H3,(H,22,24,25)
• InChIKey: BKNOPXOEULBWEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3,9-diazaspiro[5.5]undecane-2,4-dione
• IUPAC传统名: 9-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3,9-diazaspiro[5.5]undecane-2,4-dione
• 别名: 9-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3,9-diazaspiro[5.5]undecane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.794765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0253671
• LogD (pH = 7.4): 1.0253503
• Log P: 1.0253676
• 摩尔折射率: 102.6016 cm^3
• 极化性: 39.33039 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.88
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4