7-{2-[3-(trifluoromethyl)phenyl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 762500
• 分子式: C17H20F3NO2
• 平均质量: 327.3414096
• 单一同位素质量: 327.14461355
• SMILES: N1(C(=O)CCC2(C1)COCC2)CCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1cccc(c1)C(F)(F)F)COCC2
• InChI: InChI=1S/C17H20F3NO2/c18-17(19,20)14-3-1-2-13(10-14)5-8-21-11-16(6-4-15(21)22)7-9-23-12-16/h1-3,10H,4-9,11-12H2
• InChIKey: RXUCDJWDQZIDPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[3-(trifluoromethyl)phenyl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{2-[3-(trifluoromethyl)phenyl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-{2-[3-(trifluoromethyl)phenyl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6114142
• LogD (pH = 7.4): 2.6114144
• Log P: 2.6114144
• 摩尔折射率: 80.7609 cm^3
• 极化性: 30.277046 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.61
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4