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

• ChemBase编号: 472162
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nc(oc1C)c1sccc1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1nc(oc1C)c1cccs1)CCNCC2
• InChI: InChI=1S/C16H18N4O3S/c1-10-11(18-13(23-10)12-3-2-8-24-12)9-20-14(21)16(19-15(20)22)4-6-17-7-5-16/h2-3,8,17H,4-7,9H2,1H3,(H,19,22)
• InChIKey: NPFMJBQIFUJAPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-{[5-methyl-2-(2-thienyl)-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: 11.115863
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8246317
• LogD (pH = 7.4): -2.1270041
• Log P: 0.03695047
• 摩尔折射率: 98.08 cm^3
• 极化性: 34.312923 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: 1.4
• LOG S: -2.92
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 3