N-methyl-2-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1-oxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 774854
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: C1(C(=O)N(Cc2nc(sc2)C(C)C)C)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: CC(c1scc(n1)CN(C(=O)C1CC(=O)OC21CCCCC2)C)C
• InChI: InChI=1S/C18H26N2O3S/c1-12(2)16-19-13(11-24-16)10-20(3)17(22)14-9-15(21)23-18(14)7-5-4-6-8-18/h11-12,14H,4-10H2,1-3H3
• InChIKey: RSFOIRRKJPKRSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1-oxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 18.243643
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.722382
• LogD (pH = 7.4): 2.7229693
• Log P: 2.7229767
• 摩尔折射率: 91.8543 cm^3
• 极化性: 36.20202 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.23
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4