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

• ChemBase编号: 708958
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: N1(C(=O)C2(CC1)CCN(C(=O)c1[nH]nnc1)CC2)c1ccccc1
• Canonical SMILES: O=C1N(CCC21CCN(CC2)C(=O)c1cnn[nH]1)c1ccccc1
• InChI: InChI=1S/C17H19N5O2/c23-15(14-12-18-20-19-14)21-9-6-17(7-10-21)8-11-22(16(17)24)13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,18,19,20)
• InChIKey: VTBHPNWGZNSUAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-8-(1H-1,2,3-triazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
• IUPAC传统名: 2-phenyl-8-(3H-1,2,3-triazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
• 别名: 2-phenyl-8-(1H-1,2,3-triazol-5-ylcarbonyl)-2,8-diazaspiro[4.5]decan-1-one

理论计算性质

JChem

• Acid pKa: 6.132503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47998497
• LogD (pH = 7.4): -0.5596777
• Log P: 0.56850755
• 摩尔折射率: 89.3962 cm^3
• 极化性: 33.205635 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.99
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2