8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 710383
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)CCc2n[nH]c(n2)C)CCC1=O)C
• InChI: InChI=1S/C20H33N5O2/c1-15(2)8-12-25-14-20(10-7-19(25)27)9-4-11-24(13-20)18(26)6-5-17-21-16(3)22-23-17/h15H,4-14H2,1-3H3,(H,21,22,23)
• InChIKey: WCLLZBRVSAOYML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methylbutyl)-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 极化性: 40.30181 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 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): 1.5163498
• LogD (pH = 7.4): 1.5093749
• Log P: 1.5171466
• 摩尔折射率: 105.9238 cm^3

Provided by Chembridge

• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.31