methyl 1-(2-methoxyethoxy)-2-oxo-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 373146
• 分子式: C24H29N3O6S
• 平均质量: 487.56856
• 单一同位素质量: 487.17770666
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(C(=O)Cc1nc(sc1)c1ccccc1)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)C(=O)Cc1csc(n1)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C24H29N3O6S/c1-31-12-13-33-27-21(29)15-19(23(30)32-2)24(27)8-10-26(11-9-24)20(28)14-18-16-34-22(25-18)17-6-4-3-5-7-17/h3-7,16,19H,8-15H2,1-2H3
• InChIKey: BUPCVQDOULVLHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethoxy)-2-oxo-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethoxy)-2-oxo-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(2-methoxyethoxy)-2-oxo-8-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.863646
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3538133
• LogD (pH = 7.4): 1.3539606
• Log P: 1.3539625
• 摩尔折射率: 134.6751 cm^3
• 极化性: 49.191074 Å^3
• 极化表面积: 98.27 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: 7
• 质子供体: 0
• Log P: 2.09
• LOG S: -4.54
• 极化表面积: 98.27 Å^2
• 可自由旋转的化学键: 9