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

• ChemBase编号: 455734
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(C#N)cc(c1)F)CCC2)C
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C17H18FN3O3/c1-20-11-17(24-16(20)23)3-2-5-21(6-4-17)15(22)13-7-12(10-19)8-14(18)9-13/h7-9H,2-6,11H2,1H3
• InChIKey: QJLNATMVMHOGSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4126343
• LogD (pH = 7.4): 1.4126344
• Log P: 1.4126344
• 摩尔折射率: 84.7789 cm^3
• 极化性: 31.783943 Å^3
• 极化表面积: 73.64 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: 0
• Log P: 0.41
• LOG S: -2.23
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 1