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

• ChemBase编号: 633604
• 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)c1c(F)cccc1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1nc(oc1C)c1ccccc1F)CCNCC2
• InChI: InChI=1S/C18H19FN4O3/c1-11-14(21-15(26-11)12-4-2-3-5-13(12)19)10-23-16(24)18(22-17(23)25)6-8-20-9-7-18/h2-5,20H,6-10H2,1H3,(H,22,25)
• InChIKey: JCPPXOGUORDBBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2-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-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-{[2-(2-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: 10.77449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4589987
• LogD (pH = 7.4): -1.7605826
• Log P: 0.28127164
• 摩尔折射率: 101.4065 cm^3
• 极化性: 35.30377 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: 1.42
• LOG S: -3.03
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 3