2-(5-{6-azaspiro[2.5]octan-1-yl}-1-cyclohexyl-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 389001
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(n(nc(n1)CC(=O)N)C1CCCCC1)C1C2(C1)CCNCC2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C1CC21CCNCC2)C1CCCCC1
• InChI: InChI=1S/C17H27N5O/c18-14(23)10-15-20-16(13-11-17(13)6-8-19-9-7-17)22(21-15)12-4-2-1-3-5-12/h12-13,19H,1-11H2,(H2,18,23)
• InChIKey: XDGVOMULBOEUOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{6-azaspiro[2.5]octan-1-yl}-1-cyclohexyl-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: 2-(5-{6-azaspiro[2.5]octan-1-yl}-1-cyclohexyl-1,2,4-triazol-3-yl)acetamide
• 别名: 2-[5-(6-azaspiro[2.5]oct-1-yl)-1-cyclohexyl-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.02435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0092673
• LogD (pH = 7.4): -1.4489528
• Log P: 1.345116
• 摩尔折射率: 100.0342 cm^3
• 极化性: 34.274654 Å^3
• 极化表面积: 85.83 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: 2
• Log P: 0.72
• LOG S: -2.13
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4