3-[(2,3,6-trifluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 527866
• 分子式: C14H15F3N2O2
• 平均质量: 300.2763096
• 单一同位素质量: 300.10856239
• SMILES: N1(C(=O)OC2(C1)CCNCC2)Cc1c(c(ccc1F)F)F
• Canonical SMILES: O=C1OC2(CN1Cc1c(F)ccc(c1F)F)CCNCC2
• InChI: InChI=1S/C14H15F3N2O2/c15-10-1-2-11(16)12(17)9(10)7-19-8-14(21-13(19)20)3-5-18-6-4-14/h1-2,18H,3-8H2
• InChIKey: IGSHNWFKQQWJEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3,6-trifluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[(2,3,6-trifluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2,3,6-trifluorobenzyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.6122129
• LogD (pH = 7.4): -0.67462665
• Log P: 1.5849358
• 摩尔折射率: 69.2217 cm^3
• 极化性: 26.274729 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.23
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2