7-cyclohexyl-2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 860764
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)CCc2nc([nH]n2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCCC1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C20H31N5O2/c1-15-21-17(23-22-15)8-9-18(26)24-13-11-20(14-24)10-5-12-25(19(20)27)16-6-3-2-4-7-16/h16H,2-14H2,1H3,(H,21,22,23)
• InChIKey: ZYFXMBGWDDPEEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5329704
• LogD (pH = 7.4): 1.5259959
• Log P: 1.5337676
• 摩尔折射率: 104.1206 cm^3
• 极化性: 39.581074 Å^3
• 极化表面积: 82.19 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: 1.47
• LOG S: -3.18
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4