N-[3-(4-fluorophenyl)propyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 430745
• 分子式: C18H22FNO3
• 平均质量: 319.3705832
• 单一同位素质量: 319.15837179
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCCCc1ccc(F)cc1
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCCCc1ccc(cc1)F
• InChI: InChI=1S/C18H22FNO3/c19-14-7-5-13(6-8-14)4-3-11-20-17(22)15-12-16(21)23-18(15)9-1-2-10-18/h5-8,15H,1-4,9-12H2,(H,20,22)
• InChIKey: DKEDFDLMQRPCKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)propyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)propyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-[3-(4-fluorophenyl)propyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.924118
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.823812
• LogD (pH = 7.4): 2.8238122
• Log P: 2.8238122
• 摩尔折射率: 83.6007 cm^3
• 极化性: 32.635677 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.24
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5