N-methyl-2-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 602462
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: C1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)C2(OC(=O)C1)CCCC2
• Canonical SMILES: CN(C(=O)C1CC(=O)OC21CCCC2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N2O3S/c1-22(12-15-13-26-18(21-15)14-7-3-2-4-8-14)19(24)16-11-17(23)25-20(16)9-5-6-10-20/h2-4,7-8,13,16H,5-6,9-12H2,1H3
• InChIKey: UIWQTOYFIIFCSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-methyl-2-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 18.243639
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9364836
• LogD (pH = 7.4): 2.93659
• Log P: 2.9365914
• 摩尔折射率: 108.7128 cm^3
• 极化性: 39.15828 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: 2.42
• LOG S: -3.97
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4