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

• ChemBase编号: 400674
• 分子式: C26H25N5O2S
• 平均质量: 471.574
• 单一同位素质量: 471.17289607
• SMILES: c1(C(=O)N2CCC3(C(C3)C(=O)Nc3cc4nc(sc4cc3)C)CC2)cn(nc1)c1ccccc1
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)NC(=O)C1CC21CCN(CC2)C(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C26H25N5O2S/c1-17-28-22-13-19(7-8-23(22)34-17)29-24(32)21-14-26(21)9-11-30(12-10-26)25(33)18-15-27-31(16-18)20-5-3-2-4-6-20/h2-8,13,15-16,21H,9-12,14H2,1H3,(H,29,32)
• InChIKey: FWCHGMBPVLEWGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1,3-benzothiazol-5-yl)-6-(1-phenyl-1H-pyrazole-4-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(2-methyl-1,3-benzothiazol-5-yl)-6-(1-phenylpyrazole-4-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(2-methyl-1,3-benzothiazol-5-yl)-6-[(1-phenyl-1H-pyrazol-4-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): 3.249884
• LogD (pH = 7.4): 3.2510846
• Log P: 3.2511003
• 摩尔折射率: 132.6836 cm^3
• 极化性: 51.356983 Å^3
• 极化表面积: 80.12 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: 3.61
• LOG S: -7.76
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4