N-{2-[2-(trifluoromethyl)phenyl]ethyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 724813
• 分子式: C17H21F3N2O
• 平均质量: 326.3566496
• 单一同位素质量: 326.16059796
• SMILES: C12(C(C1)C(=O)NCCc1c(C(F)(F)F)cccc1)CCNCC2
• Canonical SMILES: O=C(C1CC21CCNCC2)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O/c18-17(19,20)13-4-2-1-3-12(13)5-8-22-15(23)14-11-16(14)6-9-21-10-7-16/h1-4,14,21H,5-11H2,(H,22,23)
• InChIKey: BAMWCQUXVFHTRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(trifluoromethyl)phenyl]ethyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-{2-[2-(trifluoromethyl)phenyl]ethyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-{2-[2-(trifluoromethyl)phenyl]ethyl}-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.189545
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.90880966
• LogD (pH = 7.4): -0.22289203
• Log P: 2.3112888
• 摩尔折射率: 82.357 cm^3
• 极化性: 31.052265 Å^3
• 极化表面积: 41.13 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: 2
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.31
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 5