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

• ChemBase编号: 387663
• 分子式: C26H25N5O2S
• 平均质量: 471.574
• 单一同位素质量: 471.17289607
• SMILES: C12(C(C1)C(=O)Nc1cc3nc(sc3cc1)C)CCN(C(=O)c1ccc(n3cncc3)cc1)CC2
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)NC(=O)C1CC21CCN(CC2)C(=O)c1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C26H25N5O2S/c1-17-28-22-14-19(4-7-23(22)34-17)29-24(32)21-15-26(21)8-11-30(12-9-26)25(33)18-2-5-20(6-3-18)31-13-10-27-16-31/h2-7,10,13-14,16,21H,8-9,11-12,15H2,1H3,(H,29,32)
• InChIKey: QECFEGNCWZFZQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(1H-imidazol-1-yl)benzoyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[4-(imidazol-1-yl)benzoyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[4-(1H-imidazol-1-yl)benzoyl]-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): 2.4518971
• LogD (pH = 7.4): 2.895882
• Log P: 2.9284463
• 摩尔折射率: 142.2703 cm^3
• 极化性: 51.36006 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: 2.85
• LOG S: -7.36
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4