methyl 8-[(5-acetamidothiophen-2-yl)methyl]-1-[(3-methoxyphenyl)methoxy]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 588594
• 分子式: C25H31N3O6S
• 平均质量: 501.59514
• 单一同位素质量: 501.19335673
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc(OC)ccc1)CCN(Cc1sc(NC(=O)C)cc1)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(s1)NC(=O)C)OCc1cccc(c1)OC
• InChI: InChI=1S/C25H31N3O6S/c1-17(29)26-22-8-7-20(35-22)15-27-11-9-25(10-12-27)21(24(31)33-3)14-23(30)28(25)34-16-18-5-4-6-19(13-18)32-2/h4-8,13,21H,9-12,14-16H2,1-3H3,(H,26,29)
• InChIKey: OZTKGPVZKAJDNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(5-acetamidothiophen-2-yl)methyl]-1-[(3-methoxyphenyl)methoxy]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(5-acetamidothiophen-2-yl)methyl]-1-[(3-methoxyphenyl)methoxy]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-{[5-(acetylamino)-2-thienyl]methyl}-1-[(3-methoxybenzyl)oxy]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 11.17594
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4759236
• LogD (pH = 7.4): 1.2710857
• Log P: 1.8781532
• 摩尔折射率: 131.3017 cm^3
• 极化性: 50.885124 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.75
• LOG S: -4.35
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 9