N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-2-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 608664
• 分子式: C17H21F3N2O2
• 平均质量: 342.3560496
• 单一同位素质量: 342.15551258
• SMILES: C(c1cc(CC(=O)NC2CC3(OC2)CCNCC3)ccc1)(F)(F)F
• Canonical SMILES: O=C(Cc1cccc(c1)C(F)(F)F)NC1COC2(C1)CCNCC2
• InChI: InChI=1S/C17H21F3N2O2/c18-17(19,20)13-3-1-2-12(8-13)9-15(23)22-14-10-16(24-11-14)4-6-21-7-5-16/h1-3,8,14,21H,4-7,9-11H2,(H,22,23)
• InChIKey: GEFGXGAWIAYNPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-2-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-2-[3-(trifluoromethyl)phenyl]acetamide
• 别名: N-1-oxa-8-azaspiro[4.5]dec-3-yl-2-[3-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.904559
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8449256
• LogD (pH = 7.4): -1.1463108
• Log P: 1.3743293
• 摩尔折射率: 83.7143 cm^3
• 极化性: 31.803146 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.64
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4