2-oxo-N-[4-(1,3-thiazol-4-yl)phenyl]-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 751709
• 分子式: C17H17N3O4S
• 平均质量: 359.39958
• 单一同位素质量: 359.09397704
• SMILES: C(=O)(N1CCC2(OC(=O)OC2)CC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(N1CCC2(CC1)COC(=O)O2)Nc1ccc(cc1)c1ncsc1
• InChI: InChI=1S/C17H17N3O4S/c21-15(20-7-5-17(6-8-20)10-23-16(22)24-17)19-13-3-1-12(2-4-13)14-9-25-11-18-14/h1-4,9,11H,5-8,10H2,(H,19,21)
• InChIKey: WKLMFWPDAIFVEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[4-(1,3-thiazol-4-yl)phenyl]-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 2-oxo-N-[4-(1,3-thiazol-4-yl)phenyl]-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: 2-oxo-N-[4-(1,3-thiazol-4-yl)phenyl]-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.07355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.147283
• LogD (pH = 7.4): 2.1473494
• Log P: 2.1473513
• 摩尔折射率: 91.7837 cm^3
• 极化性: 36.157055 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.41
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 2