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

• ChemBase编号: 474196
• 分子式: C16H24ClN5O2
• 平均质量: 353.84706
• 单一同位素质量: 353.16185271
• SMILES: n1c(n[nH]c1CCC(=O)N1CC2(CN(C(=O)CC2)CC)CCC1)Cl
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)CCc2[nH]nc(n2)Cl)CCC1=O
• InChI: InChI=1S/C16H24ClN5O2/c1-2-21-10-16(8-6-14(21)24)7-3-9-22(11-16)13(23)5-4-12-18-15(17)20-19-12/h2-11H2,1H3,(H,18,19,20)
• InChIKey: XAOFKZVUTDZREX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.375558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48449147
• LogD (pH = 7.4): 0.44250563
• Log P: 0.48505625
• 摩尔折射率: 93.1244 cm^3
• 极化性: 35.097366 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: 1.21
• LOG S: -2.81
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4