4-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carbonyl}oxane-4-carbonitrile

• ChemBase编号: 789936
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(=O)C2(C#N)CCOCC2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C17H26N4O3/c1-20-8-9-21(13-17(20)3-2-14(22)19-7-4-17)15(23)16(12-18)5-10-24-11-6-16/h2-11,13H2,1H3,(H,19,22)
• InChIKey: VEYXFJVCIXARTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carbonyl}oxane-4-carbonitrile
• IUPAC传统名: 4-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carbonyl}oxane-4-carbonitrile
• 别名: 4-[(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)carbonyl]tetrahydro-2H-pyran-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.717072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3817787
• LogD (pH = 7.4): -1.6813855
• Log P: -1.2167938
• 摩尔折射率: 88.9717 cm^3
• 极化性: 34.386658 Å^3
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.37
• LOG S: -2.04
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 1