8-[(3,4,5-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 694089
• 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)Cc1cc(c(c(c1)F)F)F
• Canonical SMILES: O=C1CCC2(CCN1Cc1cc(F)c(c(c1)F)F)CCCO2
• InChI: InChI=1S/C16H18F3NO2/c17-12-8-11(9-13(18)15(12)19)10-20-6-5-16(3-1-7-22-16)4-2-14(20)21/h8-9H,1-7,10H2
• InChIKey: OJUMMRZOVLOQSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,4,5-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(3,4,5-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-(3,4,5-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: 28.369347 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