methyl 1-(2-methoxyethoxy)-2-oxo-8-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 319261
• 分子式: C20H29N3O6S
• 平均质量: 439.52576
• 单一同位素质量: 439.17770666
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(C(=O)c1nc(sc1)C(C)C)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)C(=O)c1csc(n1)C(C)C)C(=O)OC
• InChI: InChI=1S/C20H29N3O6S/c1-13(2)17-21-15(12-30-17)18(25)22-7-5-20(6-8-22)14(19(26)28-4)11-16(24)23(20)29-10-9-27-3/h12-14H,5-11H2,1-4H3
• InChIKey: MOUVSVREELXRGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.863644
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.715612
• LogD (pH = 7.4): 0.7156138
• Log P: 0.7156138
• 摩尔折射率: 109.1642 cm^3
• 极化性: 42.42588 Å^3
• 极化表面积: 98.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.17
• LOG S: -3.57
• 极化表面积: 98.27 Å^2
• 可自由旋转的化学键: 8