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

• ChemBase编号: 379707
• 分子式: C27H26N4O3S
• 平均质量: 486.58534
• 单一同位素质量: 486.17256171
• SMILES: c1(C(=O)N2CCC3(C(C3)C(=O)Nc3cc4nc(sc4cc3)C)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1c(C)onc1c1ccccc1)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C27H26N4O3S/c1-16-23(24(30-34-16)18-6-4-3-5-7-18)26(33)31-12-10-27(11-13-31)15-20(27)25(32)29-19-8-9-22-21(14-19)28-17(2)35-22/h3-9,14,20H,10-13,15H2,1-2H3,(H,29,32)
• InChIKey: ZWIDDKLLXSUCMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.501912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7612522
• LogD (pH = 7.4): 3.7624485
• Log P: 3.7624643
• 摩尔折射率: 135.6778 cm^3
• 极化性: 52.980804 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 4.13
• LOG S: -6.91
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4