8-[(2,3,4-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 321929
• 分子式: C16H18F3NO2
• 平均质量: 313.3148296
• 单一同位素质量: 313.12896348
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1c(c(c(cc1)F)F)F
• Canonical SMILES: O=C1CCC2(CCN1Cc1ccc(c(c1F)F)F)CCCO2
• InChI: InChI=1S/C16H18F3NO2/c17-12-3-2-11(14(18)15(12)19)10-20-8-7-16(5-1-9-22-16)6-4-13(20)21/h2-3H,1,4-10H2
• InChIKey: LXMDTYKTWHUOBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3,4-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(2,3,4-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-(2,3,4-trifluorobenzyl)-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1989632
• LogD (pH = 7.4): 2.1989632
• Log P: 2.1989632
• 摩尔折射率: 75.4261 cm^3
• 极化性: 28.369223 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.2
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2