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

• ChemBase编号: 384650
• 分子式: C22H24N4O3S
• 平均质量: 424.51596
• 单一同位素质量: 424.15691165
• SMILES: c1(C(=O)N2CCC3(C(C3)C(=O)Nc3cc4nc(sc4cc3)C)CC2)c(onc1C)C
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)NC(=O)C1CC21CCN(CC2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C22H24N4O3S/c1-12-19(13(2)29-25-12)21(28)26-8-6-22(7-9-26)11-16(22)20(27)24-15-4-5-18-17(10-15)23-14(3)30-18/h4-5,10,16H,6-9,11H2,1-3H3,(H,24,27)
• InChIKey: AKDLVGDTTHOJQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethyl-1,2-oxazole-4-carbonyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(dimethyl-1,2-oxazole-4-carbonyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-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): 1.8595383
• LogD (pH = 7.4): 1.8607429
• Log P: 1.8607587
• 摩尔折射率: 115.5051 cm^3
• 极化性: 43.82293 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -6.73
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3