3-methyl-2-oxo-N-(4-phenyl-1,2,3-thiadiazol-5-yl)-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide

• ChemBase编号: 539581
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: c1(c(nns1)c1ccccc1)NC(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)OC(=O)N(C2)C)Nc1snnc1c1ccccc1
• InChI: InChI=1S/C17H19N5O3S/c1-21-10-17(25-16(21)24)8-5-9-22(11-17)15(23)18-14-13(19-20-26-14)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,18,23)
• InChIKey: AOJOSFBAYNRVIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-oxo-N-(4-phenyl-1,2,3-thiadiazol-5-yl)-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide
• IUPAC传统名: 3-methyl-2-oxo-N-(4-phenyl-1,2,3-thiadiazol-5-yl)-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide
• 别名: 3-methyl-2-oxo-N-(4-phenyl-1,2,3-thiadiazol-5-yl)-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide

理论计算性质

JChem

• Acid pKa: 9.448274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1951635
• LogD (pH = 7.4): 2.1915352
• Log P: 2.1952105
• 摩尔折射率: 96.6589 cm^3
• 极化性: 37.618267 Å^3
• 极化表面积: 87.66 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: 1.31
• LOG S: -3.04
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 2