8-{[2-(trifluoromethoxy)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 637463
• 分子式: C15H16F3NO4
• 平均质量: 331.2870496
• 单一同位素质量: 331.10314266
• SMILES: C1(=O)OC2(CCN(Cc3c(OC(F)(F)F)cccc3)CC2)CO1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C15H16F3NO4/c16-15(17,18)22-12-4-2-1-3-11(12)9-19-7-5-14(6-8-19)10-21-13(20)23-14/h1-4H,5-10H2
• InChIKey: UZQSZWFYIPBMJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(trifluoromethoxy)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[2-(trifluoromethoxy)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-[2-(trifluoromethoxy)benzyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5912381
• LogD (pH = 7.4): 3.180459
• Log P: 3.476474
• 摩尔折射率: 70.091 cm^3
• 极化性: 28.543152 Å^3
• 极化表面积: 48.0 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: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.69
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4