3-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 689577
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nc(oc1C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nc(c(o1)C)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C18H19FN4O3/c1-11-14(21-15(26-11)12-3-2-4-13(19)9-12)10-23-16(24)18(22-17(23)25)5-7-20-8-6-18/h2-4,9,20H,5-8,10H2,1H3,(H,22,25)
• InChIKey: FGRSPWWPZDCWDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.752493
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.45899
• LogD (pH = 7.4): -1.7604666
• Log P: 0.26898408
• 摩尔折射率: 101.4065 cm^3
• 极化性: 35.298927 Å^3
• 极化表面积: 87.47 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: 5
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.56
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 3