3-fluoro-5-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carbonyl}benzonitrile

• ChemBase编号: 365407
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: N1(C(=O)c2cc(C#N)cc(c2)F)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C18H21FN4O2/c1-22-6-7-23(12-18(22)3-2-16(24)21-5-4-18)17(25)14-8-13(11-20)9-15(19)10-14/h8-10H,2-7,12H2,1H3,(H,21,24)
• InChIKey: PEVCLNZDCCBHHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carbonyl}benzonitrile
• IUPAC传统名: 3-fluoro-5-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carbonyl}benzonitrile
• 别名: 3-fluoro-5-[(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)carbonyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 12.99978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7934664
• LogD (pH = 7.4): -0.081862435
• Log P: 0.40951723
• 摩尔折射率: 91.632 cm^3
• 极化性: 34.403004 Å^3
• 极化表面积: 76.44 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: 4
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.67
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 1