3-fluoro-5-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]benzonitrile

• ChemBase编号: 596393
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)c2cc(C#N)cc(c2)F)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(F)cc(c1)C#N
• InChI: InChI=1S/C19H22FN3O3/c1-26-8-7-22-5-2-3-19(18(22)25)4-6-23(13-19)17(24)15-9-14(12-21)10-16(20)11-15/h9-11H,2-8,13H2,1H3
• InChIKey: LFRVLDPXNLWKOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]benzonitrile
• IUPAC传统名: 3-fluoro-5-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]benzonitrile
• 别名: 3-fluoro-5-{[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1749696
• LogD (pH = 7.4): 1.1749699
• Log P: 1.1749699
• 摩尔折射率: 94.5242 cm^3
• 极化性: 35.436695 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: 0.15
• LOG S: -3.52
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4