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

• ChemBase编号: 637603
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: N1C(=O)N(C2(C1=O)CCN(Cc1sc(c3n[nH]cc3)cc1)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1ccc(s1)c1cc[nH]n1
• InChI: InChI=1S/C17H21N5O2S/c1-2-22-16(24)19-15(23)17(22)6-9-21(10-7-17)11-12-3-4-14(25-12)13-5-8-18-20-13/h3-5,8H,2,6-7,9-11H2,1H3,(H,18,20)(H,19,23,24)
• InChIKey: ZRHIJUYUHCJSBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.488466
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7123427
• LogD (pH = 7.4): -0.028643621
• Log P: 1.1841933
• 摩尔折射率: 95.9205 cm^3
• 极化性: 37.66854 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 1.55
• LOG S: -3.14
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4