3-fluoro-5-{3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}benzonitrile

• ChemBase编号: 469268
• 分子式: C16H16FN3O2
• 平均质量: 301.3155432
• 单一同位素质量: 301.12265499
• SMILES: C(=O)(c1cc(C#N)cc(c1)F)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C16H16FN3O2/c17-13-6-11(9-18)5-12(7-13)15(22)20-3-1-16(2-4-20)8-14(21)19-10-16/h5-7H,1-4,8,10H2,(H,19,21)
• InChIKey: LAASSTOBBJIYHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-{3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}benzonitrile
• IUPAC传统名: 3-fluoro-5-{3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}benzonitrile
• 别名: 3-fluoro-5-[(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 12.729851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48633477
• LogD (pH = 7.4): 0.48633316
• Log P: 0.48633498
• 摩尔折射率: 78.5322 cm^3
• 极化性: 29.216522 Å^3
• 极化表面积: 73.2 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: 3
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.11
• 极化表面积: 73.2 Å^2
• 可自由旋转的化学键: 1