2-hydroxy-2-methyl-1-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]propan-1-one

• ChemBase编号: 844367
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)C(O)(C)C)CC2(CN(CCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(C(O)(C)C)N1CCC2(C1)CCCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C21H32N2O2/c1-20(2,25)19(24)23-15-12-21(17-23)11-7-14-22(16-21)13-6-10-18-8-4-3-5-9-18/h3-5,8-9,25H,6-7,10-17H2,1-2H3
• InChIKey: JGUWMQFWGYPLON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-2-methyl-1-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]propan-1-one
• IUPAC传统名: 2-hydroxy-2-methyl-1-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]propan-1-one
• 别名: 2-methyl-1-oxo-1-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]dec-2-yl]-2-propanol

理论计算性质

JChem

• Acid pKa: 13.30531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7615347
• LogD (pH = 7.4): 0.5710962
• Log P: 2.606831
• 摩尔折射率: 101.9189 cm^3
• 极化性: 39.776783 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -2.94
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5