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

• ChemBase编号: 637688
• 分子式: C15H16F3NO3
• 平均质量: 315.2876496
• 单一同位素质量: 315.10822804
• SMILES: C(c1cc(CN2CCC3(OC(=O)OC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H16F3NO3/c16-15(17,18)12-3-1-2-11(8-12)9-19-6-4-14(5-7-19)10-21-13(20)22-14/h1-3,8H,4-7,9-10H2
• InChIKey: ZXBIOSUAFJHGIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20879398
• LogD (pH = 7.4): 1.9807485
• Log P: 2.9232109
• 摩尔折射率: 72.9944 cm^3
• 极化性: 27.768732 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.25
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3