N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 494357
• 分子式: C16H17F4N3O2
• 平均质量: 359.3186928
• 单一同位素质量: 359.12568968
• SMILES: c1(C(F)(F)F)c(ccc(NC(=O)N2CCC3(CC(=O)NC3)CC2)c1)F
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)Nc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C16H17F4N3O2/c17-12-2-1-10(7-11(12)16(18,19)20)22-14(25)23-5-3-15(4-6-23)8-13(24)21-9-15/h1-2,7H,3-6,8-9H2,(H,21,24)(H,22,25)
• InChIKey: HKBKQAOBUUDUJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.349996
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5616118
• LogD (pH = 7.4): 1.5616113
• Log P: 1.5616118
• 摩尔折射率: 83.2456 cm^3
• 极化性: 30.03187 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.82
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1