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

• ChemBase编号: 485217
• 分子式: C19H22FN3O4
• 平均质量: 375.3940832
• 单一同位素质量: 375.15943442
• SMILES: c1(nc(c(o1)C)CN1CCC2(OC(=O)NC2)CC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN1CCC2(CC1)CNC(=O)O2)C
• InChI: InChI=1S/C19H22FN3O4/c1-12-16(10-23-7-5-19(6-8-23)11-21-18(24)27-19)22-17(26-12)14-4-3-13(25-2)9-15(14)20/h3-4,9H,5-8,10-11H2,1-2H3,(H,21,24)
• InChIKey: MXXWKLYTONIXMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.843491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40668562
• LogD (pH = 7.4): 1.2152433
• Log P: 1.5489274
• 摩尔折射率: 106.0886 cm^3
• 极化性: 37.301537 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.06
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4