3-methyl-8-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 519241
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1[nH]nc(c1)c1ccsc1
• InChI: InChI=1S/C17H20N4O3S/c1-20-11-17(24-16(20)23)4-2-6-21(7-5-17)15(22)14-9-13(18-19-14)12-3-8-25-10-12/h3,8-10H,2,4-7,11H2,1H3,(H,18,19)
• InChIKey: DXSKEBBQSVBTBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 9.241647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4514494
• LogD (pH = 7.4): 1.4454826
• Log P: 1.451539
• 摩尔折射率: 94.2758 cm^3
• 极化性: 36.64638 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.36
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2