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

• ChemBase编号: 359868
• 分子式: C21H22N4O3S
• 平均质量: 410.48938
• 单一同位素质量: 410.14126158
• SMILES: c1(C(=O)N2CCC3(C(C3)C(=O)Nc3cc4nc(sc4cc3)C)CC2)c(nco1)C
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)NC(=O)C1CC21CCN(CC2)C(=O)c1ocnc1C
• InChI: InChI=1S/C21H22N4O3S/c1-12-18(28-11-22-12)20(27)25-7-5-21(6-8-25)10-15(21)19(26)24-14-3-4-17-16(9-14)23-13(2)29-17/h3-4,9,11,15H,5-8,10H2,1-2H3,(H,24,26)
• InChIKey: ADNCMPDWHKTSTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1,3-benzothiazol-5-yl)-6-(4-methyl-1,3-oxazole-5-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(2-methyl-1,3-benzothiazol-5-yl)-6-(4-methyl-1,3-oxazole-5-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(2-methyl-1,3-benzothiazol-5-yl)-6-[(4-methyl-1,3-oxazol-5-yl)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): 1.1573333
• LogD (pH = 7.4): 1.1585288
• Log P: 1.1585444
• 摩尔折射率: 109.5003 cm^3
• 极化性: 42.06548 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: 1.62
• LOG S: -5.58
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3