8-[(2-fluoro-5-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 645390
• 分子式: C16H22FNO3
• 平均质量: 295.3491832
• 单一同位素质量: 295.15837179
• SMILES: c1(CN2CCC3(OCC(C3)O)CC2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1CCC2(CC1)OCC(C2)O)F
• InChI: InChI=1S/C16H22FNO3/c1-20-14-2-3-15(17)12(8-14)10-18-6-4-16(5-7-18)9-13(19)11-21-16/h2-3,8,13,19H,4-7,9-11H2,1H3
• InChIKey: GFWUVTKKLQOAFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-fluoro-5-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC传统名: 8-[(2-fluoro-5-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol
• 别名: 8-(2-fluoro-5-methoxybenzyl)-1-oxa-8-azaspiro[4.5]decan-3-ol

理论计算性质

JChem

• Acid pKa: 14.372929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6622965
• LogD (pH = 7.4): 0.110166475
• Log P: 1.042728
• 摩尔折射率: 78.5043 cm^3
• 极化性: 30.481598 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -2.87
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3