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

• ChemBase编号: 335355
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: C12(C(CC(=O)N1OCCC(C)C)C(=O)OC)CCN(CC2)CCc1ccccc1
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)CCc1ccccc1)OCCC(C)C
• InChI: InChI=1S/C23H34N2O4/c1-18(2)10-16-29-25-21(26)17-20(22(27)28-3)23(25)11-14-24(15-12-23)13-9-19-7-5-4-6-8-19/h4-8,18,20H,9-17H2,1-3H3
• InChIKey: ZKCYUBBFNHXBDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(3-methylbutoxy)-2-oxo-8-(2-phenylethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(3-methylbutoxy)-2-oxo-8-(2-phenylethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(3-methylbutoxy)-2-oxo-8-(2-phenylethyl)-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): -0.18055396
• LogD (pH = 7.4): 1.5014632
• Log P: 2.894343
• 摩尔折射率: 112.4903 cm^3
• 极化性: 44.295242 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.63
• LOG S: -5.23
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9