3-fluoro-5-[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile

• ChemBase编号: 593393
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(C#N)cc(c1)F)CC2)CCC(C)C
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCC2(CC1)CN(C(=O)O2)CCC(C)C
• InChI: InChI=1S/C20H24FN3O3/c1-14(2)3-6-24-13-20(27-19(24)26)4-7-23(8-5-20)18(25)16-9-15(12-22)10-17(21)11-16/h9-11,14H,3-8,13H2,1-2H3
• InChIKey: IRYBENXDJGQRIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile
• IUPAC传统名: 3-fluoro-5-[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile
• 别名: 3-fluoro-5-{[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-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): 2.5061898
• LogD (pH = 7.4): 2.5061898
• Log P: 2.5061898
• 摩尔折射率: 98.5565 cm^3
• 极化性: 37.265587 Å^3
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -4.11
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4