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

• ChemBase编号: 439761
• 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(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1CCC2(CC1)CNC(=O)O2)F
• 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)14-9-13(25-2)3-4-15(14)20/h3-4,9H,5-8,10-11H2,1-2H3,(H,21,24)
• InChIKey: CCWHSWVBSRESGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(2-fluoro-5-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-5-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-5-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: 12.840413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4047936
• LogD (pH = 7.4): 1.2162974
• Log P: 1.5489274
• 摩尔折射率: 106.0886 cm^3
• 极化性: 37.30464 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: 2.53
• LOG S: -3.09
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4