2-[(2-fluoro-5-methoxyphenyl)methyl]-9-oxa-2-azaspiro[5.5]undecane

• ChemBase编号: 632510
• 分子式: C17H24FNO2
• 平均质量: 293.3763632
• 单一同位素质量: 293.17910723
• SMILES: c1(CN2CC3(CCC2)CCOCC3)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCOCC2)F
• InChI: InChI=1S/C17H24FNO2/c1-20-15-3-4-16(18)14(11-15)12-19-8-2-5-17(13-19)6-9-21-10-7-17/h3-4,11H,2,5-10,12-13H2,1H3
• InChIKey: XKBJTQSCGRECRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluoro-5-methoxyphenyl)methyl]-9-oxa-2-azaspiro[5.5]undecane
• IUPAC传统名: 2-[(2-fluoro-5-methoxyphenyl)methyl]-9-oxa-2-azaspiro[5.5]undecane
• 别名: 2-(2-fluoro-5-methoxybenzyl)-9-oxa-2-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.029768566
• LogD (pH = 7.4): 1.7429256
• Log P: 2.6704967
• 摩尔折射率: 81.8413 cm^3
• 极化性: 31.673677 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.65
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3