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

• ChemBase编号: 517952
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C12(C(=O)N(CCC2)CCC)CN(C(=O)CCc2nc([nH]n2)C)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H27N5O2/c1-3-9-21-10-4-7-17(16(21)24)8-11-22(12-17)15(23)6-5-14-18-13(2)19-20-14/h3-12H2,1-2H3,(H,18,19,20)
• InChIKey: MWMRQWLUYOZOIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.03

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67946243
• LogD (pH = 7.4): 0.67248744
• Log P: 0.6802592
• 摩尔折射率: 92.379 cm^3
• 极化性: 34.795986 Å^3
• 极化表面积: 82.19 Å^2