3-fluoro-5-{2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carbonyl}benzonitrile

• ChemBase编号: 447346
• 分子式: C16H16FN3O3
• 平均质量: 317.3149432
• 单一同位素质量: 317.11756961
• SMILES: C(=O)(c1cc(C#N)cc(c1)F)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C16H16FN3O3/c17-13-7-11(9-18)6-12(8-13)14(21)20-4-1-2-16(3-5-20)10-19-15(22)23-16/h6-8H,1-5,10H2,(H,19,22)
• InChIKey: DAOKMBCWWMLVPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-{2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carbonyl}benzonitrile
• IUPAC传统名: 3-fluoro-5-{2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carbonyl}benzonitrile
• 别名: 3-fluoro-5-[(2-oxo-1-oxa-3,8-diazaspiro[4.6]undec-8-yl)carbonyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 11.422449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1889578
• LogD (pH = 7.4): 1.1889218
• Log P: 1.1889583
• 摩尔折射率: 79.8822 cm^3
• 极化性: 29.960548 Å^3
• 极化表面积: 82.43 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: 0.47
• LOG S: -2.18
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 1