N-(5-acetamido-2-fluorophenyl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 663507
• 分子式: C18H23FN4O3
• 平均质量: 362.3986232
• 单一同位素质量: 362.17541884
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Nc2cc(NC(=O)C)ccc2F)CC1
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)NC(=O)N1CCC2(C1)CCCN(C2=O)C)F
• InChI: InChI=1S/C18H23FN4O3/c1-12(24)20-13-4-5-14(19)15(10-13)21-17(26)23-9-7-18(11-23)6-3-8-22(2)16(18)25/h4-5,10H,3,6-9,11H2,1-2H3,(H,20,24)(H,21,26)
• InChIKey: GJUPKVIIRQZLFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-acetamido-2-fluorophenyl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-(5-acetamido-2-fluorophenyl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-[5-(acetylamino)-2-fluorophenyl]-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.306769
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6570833
• LogD (pH = 7.4): 0.65703297
• Log P: 0.6570841
• 摩尔折射率: 97.0834 cm^3
• 极化性: 35.472015 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.43
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2