2-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-oxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 751566
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: C1(C2(OC(=O)C1)CCCCC2)C(=O)NCc1sc(nc1)c1ccccc1
• Canonical SMILES: O=C(C1CC(=O)OC21CCCCC2)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C20H22N2O3S/c23-17-11-16(20(25-17)9-5-2-6-10-20)18(24)21-12-15-13-22-19(26-15)14-7-3-1-4-8-14/h1,3-4,7-8,13,16H,2,5-6,9-12H2,(H,21,24)
• InChIKey: IGYXHPQUNRQJAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-oxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: 2-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-oxaspiro[4.5]decane-4-carboxamide
• 别名: 2-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-oxaspiro[4.5]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.148045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2082233
• LogD (pH = 7.4): 3.2084486
• Log P: 3.2084515
• 摩尔折射率: 108.7234 cm^3
• 极化性: 39.160122 Å^3
• 极化表面积: 68.29 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: 1
• Log P: 2.7
• LOG S: -4.21
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 4