methyl 1-methoxy-8-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 554656
• 分子式: C24H32N2O6
• 平均质量: 444.52068
• 单一同位素质量: 444.22603675
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(C(=O)C1(c3ccc(cc3)OC)CCCC1)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)C1(CCCC1)c1ccc(cc1)OC)OC
• InChI: InChI=1S/C24H32N2O6/c1-30-18-8-6-17(7-9-18)23(10-4-5-11-23)22(29)25-14-12-24(13-15-25)19(21(28)31-2)16-20(27)26(24)32-3/h6-9,19H,4-5,10-16H2,1-3H3
• InChIKey: COETUBXNDAKIEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methoxy-8-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-methoxy-8-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-methoxy-8-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.876945
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6982651
• LogD (pH = 7.4): 1.6982654
• Log P: 1.6982654
• 摩尔折射率: 116.6321 cm^3
• 极化性: 45.89375 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.37
• LOG S: -4.46
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 6