3-methyl-7-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 642015
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: C1(=O)N(CC2(O1)CN(Cc1sc(c3n[nH]cc3)cc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C15H18N4O2S/c1-18-9-15(21-14(18)20)5-7-19(10-15)8-11-2-3-13(22-11)12-4-6-16-17-12/h2-4,6H,5,7-10H2,1H3,(H,16,17)
• InChIKey: HWYLOVNZACKDOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 14.381211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0918055
• LogD (pH = 7.4): 0.66955626
• Log P: 1.7267654
• 摩尔折射率: 84.1274 cm^3
• 极化性: 33.463562 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.64
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3