N-(5-fluoro-2-methylphenyl)-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 365762
• 分子式: C16H22FN3O
• 平均质量: 291.3637832
• 单一同位素质量: 291.17469056
• SMILES: C(=O)(N1CC2(CC1)CNCCC2)Nc1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)N1CCC2(C1)CCCNC2)C
• InChI: InChI=1S/C16H22FN3O/c1-12-3-4-13(17)9-14(12)19-15(21)20-8-6-16(11-20)5-2-7-18-10-16/h3-4,9,18H,2,5-8,10-11H2,1H3,(H,19,21)
• InChIKey: NEPSNXQPGBNAOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoro-2-methylphenyl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-(5-fluoro-2-methylphenyl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(5-fluoro-2-methylphenyl)-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.982663
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.0787417
• LogD (pH = 7.4): -0.46390873
• Log P: 2.1456206
• 摩尔折射率: 82.1356 cm^3
• 极化性: 30.733866 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.28
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 1