8-(1H-1,2,3-benzotriazole-5-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 720301
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCC3(CN(C(=O)C3)CC)CC1)c2
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C17H21N5O2/c1-2-21-11-17(10-15(21)23)5-7-22(8-6-17)16(24)12-3-4-13-14(9-12)19-20-18-13/h3-4,9H,2,5-8,10-11H2,1H3,(H,18,19,20)
• InChIKey: CMKQYYHEYBXLBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-1,2,3-benzotriazole-5-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(1H-1,2,3-benzotriazole-5-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 极化性: 34.77885 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 8.20723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3952253
• LogD (pH = 7.4): 0.33479902
• Log P: 0.39605722
• 摩尔折射率: 90.2396 cm^3

Provided by Chembridge

• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.01