7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 640574
• 分子式: C16H23FN2O
• 平均质量: 278.3650232
• 单一同位素质量: 278.17944159
• SMILES: c1(CN2CC3(CNCC3)CCC2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CNCC2)F
• InChI: InChI=1S/C16H23FN2O/c1-20-14-3-4-15(17)13(9-14)10-19-8-2-5-16(12-19)6-7-18-11-16/h3-4,9,18H,2,5-8,10-12H2,1H3
• InChIKey: AZXKJEGOAORJIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3385184
• LogD (pH = 7.4): -1.1468229
• Log P: 2.0644076
• 摩尔折射率: 78.7672 cm^3
• 极化性: 30.660131 Å^3
• 极化表面积: 24.5 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: 1
• Log P: 2.15
• LOG S: -2.06
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 3