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

• ChemBase编号: 358531
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: C12(C(C1)C(=O)Nc1cc3nc(sc3cc1)C)CCN(CC(C)(C)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)CC(C)(C)C)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C21H29N3OS/c1-14-22-17-11-15(5-6-18(17)26-14)23-19(25)16-12-21(16)7-9-24(10-8-21)13-20(2,3)4/h5-6,11,16H,7-10,12-13H2,1-4H3,(H,23,25)
• InChIKey: XBAUTSVRYHIMJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5019655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30312002
• LogD (pH = 7.4): 1.5325954
• Log P: 3.706517
• 摩尔折射率: 107.5225 cm^3
• 极化性: 42.59129 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 4.31
• LOG S: -4.75
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4