6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3,5-dimethylphenyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 430652
• 分子式: C23H26N4OS
• 平均质量: 406.54374
• 单一同位素质量: 406.18273247
• SMILES: C12(C(C1)C(=O)Nc1cc(cc(c1)C)C)CCN(Cc1cc3c(nsn3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc2c(c1)nsn2)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C23H26N4OS/c1-15-9-16(2)11-18(10-15)24-22(28)19-13-23(19)5-7-27(8-6-23)14-17-3-4-20-21(12-17)26-29-25-20/h3-4,9-12,19H,5-8,13-14H2,1-2H3,(H,24,28)
• InChIKey: WPJVLGNJCYBMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3,5-dimethylphenyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3,5-dimethylphenyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3,5-dimethylphenyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.041357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3598151
• LogD (pH = 7.4): 4.107264
• Log P: 4.715867
• 摩尔折射率: 119.0462 cm^3
• 极化性: 45.757103 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.24
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4