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

• ChemBase编号: 504455
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cc3nn[nH]c3cc1)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C19H25N5O2/c1-13(2)11-24-12-19(10-17(24)25)5-7-23(8-6-19)18(26)14-3-4-15-16(9-14)21-22-20-15/h3-4,9,13H,5-8,10-12H2,1-2H3,(H,20,21,22)
• InChIKey: PYPPGZVZARPIBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.20723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2827201
• LogD (pH = 7.4): 1.2222942
• Log P: 1.2835524
• 摩尔折射率: 99.2352 cm^3
• 极化性: 38.456566 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.97
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3