N-(3,5-dimethylphenyl)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 592605
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C12(C(C1)C(=O)Nc1cc(cc(c1)C)C)CCN(C(=O)CCn1ncnc1)CC2
• Canonical SMILES: Cc1cc(cc(c1)C)NC(=O)C1CC21CCN(CC2)C(=O)CCn1ncnc1
• InChI: InChI=1S/C21H27N5O2/c1-15-9-16(2)11-17(10-15)24-20(28)18-12-21(18)4-7-25(8-5-21)19(27)3-6-26-14-22-13-23-26/h9-11,13-14,18H,3-8,12H2,1-2H3,(H,24,28)
• InChIKey: DENYXZWHRGIACC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,5-dimethylphenyl)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-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): 1.7273444
• LogD (pH = 7.4): 1.7275842
• Log P: 1.7275875
• 摩尔折射率: 120.4982 cm^3
• 极化性: 40.596233 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -4.78
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5