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

• ChemBase编号: 550636
• 分子式: C15H17N5O3S
• 平均质量: 347.39218
• 单一同位素质量: 347.10521043
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1cc(c2nc(sc2)C)on1
• Canonical SMILES: Cc1scc(n1)c1onc(c1)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C15H17N5O3S/c1-9-17-11(8-24-9)12-6-10(19-23-12)7-20-13(21)15(18-14(20)22)2-4-16-5-3-15/h6,8,16H,2-5,7H2,1H3,(H,18,22)
• InChIKey: OCJSVJGFFGYLBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.873615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6685631
• LogD (pH = 7.4): -2.970402
• Log P: -0.88573265
• 摩尔折射率: 85.9622 cm^3
• 极化性: 34.11904 Å^3
• 极化表面积: 100.36 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: 6
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.91
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 3