2-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 672126
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(nc(c(o1)C)CN1CC2(CC1)CCNCC2)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)CN1CCC2(C1)CCNCC2)C)F
• InChI: InChI=1S/C20H26FN3O2/c1-14-18(12-24-10-7-20(13-24)5-8-22-9-6-20)23-19(26-14)16-11-15(25-2)3-4-17(16)21/h3-4,11,22H,5-10,12-13H2,1-2H3
• InChIKey: HLUIMQULLFHXAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane
• 别名: 2-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.942595
• LogD (pH = 7.4): -1.7142363
• Log P: 2.156195
• 摩尔折射率: 109.3597 cm^3
• 极化性: 38.694546 Å^3
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.05
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 4