1-methoxy-8-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 400292
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCC2(N(C(=O)CC2)OC)CC1
• Canonical SMILES: CON1C(=O)CCC21CCN(CC2)C(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C18H22N4O3S/c1-12-3-4-15(26-12)13-11-14(20-19-13)17(24)21-9-7-18(8-10-21)6-5-16(23)22(18)25-2/h3-4,11H,5-10H2,1-2H3,(H,19,20)
• InChIKey: QWWLWMKXUXIRJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.965197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5069332
• LogD (pH = 7.4): 1.4957105
• Log P: 1.5070829
• 摩尔折射率: 99.0625 cm^3
• 极化性: 38.40828 Å^3
• 极化表面积: 78.53 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: 0.01
• LOG S: -3.25
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3