methyl 1-(3-methylbutoxy)-2-oxo-8-(3-phenylbutyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 354431
• 分子式: C25H38N2O4
• 平均质量: 430.58022
• 单一同位素质量: 430.28315771
• SMILES: C12(C(CC(=O)N1OCCC(C)C)C(=O)OC)CCN(CC2)CCC(c1ccccc1)C
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)CCC(c1ccccc1)C)OCCC(C)C
• InChI: InChI=1S/C25H38N2O4/c1-19(2)11-17-31-27-23(28)18-22(24(29)30-4)25(27)12-15-26(16-13-25)14-10-20(3)21-8-6-5-7-9-21/h5-9,19-20,22H,10-18H2,1-4H3
• InChIKey: ZBHOZOOVIJAJPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(3-methylbutoxy)-2-oxo-8-(3-phenylbutyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(3-methylbutoxy)-2-oxo-8-(3-phenylbutyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(3-methylbutoxy)-2-oxo-8-(3-phenylbutyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.868572
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32309356
• LogD (pH = 7.4): 1.790973
• Log P: 3.6259308
• 摩尔折射率: 121.6399 cm^3
• 极化性: 47.976078 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.54
• LOG S: -6.22
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 10