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

• ChemBase编号: 417237
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: C12(C(=O)N(CCC2)CC)CN(C(=O)NCc2c(F)cccc2)CC1
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C18H24FN3O2/c1-2-21-10-5-8-18(16(21)23)9-11-22(13-18)17(24)20-12-14-6-3-4-7-15(14)19/h3-4,6-7H,2,5,8-13H2,1H3,(H,20,24)
• InChIKey: NXNDHQWINLHMMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.50129
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.483086
• LogD (pH = 7.4): 1.4830863
• Log P: 1.4830863
• 摩尔折射率: 90.0232 cm^3
• 极化性: 34.213737 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.25
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3