N-(5-fluoro-2-methylphenyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 478920
• 分子式: C16H22FN3O3
• 平均质量: 323.3625832
• 单一同位素质量: 323.1645198
• SMILES: C(=O)(N1CC2(OCC1)CNCCOC2)Nc1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)N1CCOC2(C1)CNCCOC2)C
• InChI: InChI=1S/C16H22FN3O3/c1-12-2-3-13(17)8-14(12)19-15(21)20-5-7-23-16(10-20)9-18-4-6-22-11-16/h2-3,8,18H,4-7,9-11H2,1H3,(H,19,21)
• InChIKey: JHTUKBSMYFNHNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoro-2-methylphenyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: N-(5-fluoro-2-methylphenyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carboxamide
• 别名: N-(5-fluoro-2-methylphenyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.956447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8617709
• LogD (pH = 7.4): -0.37063354
• Log P: 1.1630176
• 摩尔折射率: 85.0819 cm^3
• 极化性: 32.18423 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 0.95
• LOG S: -2.37
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 1