2-(acetamidomethyl)-N-(4-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 669191
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C)CC2)CC1)Nc1ccc(F)cc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(O2)CNC(=O)C)Nc1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3O3/c1-13(23)20-12-16-6-7-18(25-16)8-10-22(11-9-18)17(24)21-15-4-2-14(19)3-5-15/h2-5,16H,6-12H2,1H3,(H,20,23)(H,21,24)
• InChIKey: SNCZINXRFOREHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(acetamidomethyl)-N-(4-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 2-(acetamidomethyl)-N-(4-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: 2-[(acetylamino)methyl]-N-(4-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.710782
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8398468
• LogD (pH = 7.4): 0.8398467
• Log P: 0.83984685
• 摩尔折射率: 92.5774 cm^3
• 极化性: 34.933678 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.32
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3