6-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 539271
• 分子式: C24H25N3O3S
• 平均质量: 435.5386
• 单一同位素质量: 435.16166268
• SMILES: c1(C(=O)N2CCC3(C(C3)C(=O)NCc3sccc3)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1c(C)onc1c1ccccc1)NCc1cccs1
• InChI: InChI=1S/C24H25N3O3S/c1-16-20(21(26-30-16)17-6-3-2-4-7-17)23(29)27-11-9-24(10-12-27)14-19(24)22(28)25-15-18-8-5-13-31-18/h2-8,13,19H,9-12,14-15H2,1H3,(H,25,28)
• InChIKey: XGFBUEBNRKOMAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-N-(2-thienylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.840923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1189582
• LogD (pH = 7.4): 3.1189594
• Log P: 3.1189597
• 摩尔折射率: 120.1105 cm^3
• 极化性: 46.439953 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.75
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5