1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 533523
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: C12(N(CCCN(C(=O)CCCn3ncnc3)C1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)CCCn1cncn1
• InChI: InChI=1S/C17H30N6O/c1-20-11-6-17(7-12-20)13-22(9-4-8-21(17)2)16(24)5-3-10-23-15-18-14-19-23/h14-15H,3-13H2,1-2H3
• InChIKey: YEYGQFROJRFDPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 3,7-dimethyl-11-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.4471216
• LogD (pH = 7.4): -2.7998314
• Log P: -0.78369284
• 摩尔折射率: 107.5463 cm^3
• 极化性: 36.68655 Å^3
• 极化表面积: 57.5 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: 5
• 质子供体: 0
• Log P: 0.4
• LOG S: -1.98
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4