2-(5-methyl-2H-1,2,3-triazole-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 540192
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCOCC4)CCC3)CC2)n[nH]nc1C
• Canonical SMILES: Cc1n[nH]nc1C(=O)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C17H25N5O3/c1-12-14(19-20-18-12)15(23)21-8-6-17(11-21)5-2-7-22(16(17)24)13-3-9-25-10-4-13/h13H,2-11H2,1H3,(H,18,19,20)
• InChIKey: CRVKYUAEFLHUBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2H-1,2,3-triazole-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-methyl-2H-1,2,3-triazole-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-methyl-2H-1,2,3-triazol-4-yl)carbonyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Log P: -0.76996225
• 摩尔折射率: 92.8537 cm^3
• 极化性: 34.60752 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.339807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77002615
• LogD (pH = 7.4): -0.7748005

Provided by Chembridge

• Log P: -1.38
• LOG S: -1.86
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1