3-ethyl-8-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 496863
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1sc(c3n[nH]cc3)cc1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1ccc(s1)c1cc[nH]n1
• InChI: InChI=1S/C17H22N4O2S/c1-2-21-12-17(23-16(21)22)6-9-20(10-7-17)11-13-3-4-15(24-13)14-5-8-18-19-14/h3-5,8H,2,6-7,9-12H2,1H3,(H,18,19)
• InChIKey: GSMOUAXERFEVHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.381212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.72664714
• LogD (pH = 7.4): 1.0256833
• Log P: 2.143533
• 摩尔折射率: 93.7414 cm^3
• 极化性: 37.140564 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.73
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4