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

• ChemBase编号: 707899
• 分子式: C16H17N3O4S
• 平均质量: 347.38888
• 单一同位素质量: 347.09397704
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCC2(OC(=O)OC2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(s1)C)N1CCC2(CC1)COC(=O)O2
• InChI: InChI=1S/C16H17N3O4S/c1-10-2-3-13(24-10)11-8-12(18-17-11)14(20)19-6-4-16(5-7-19)9-22-15(21)23-16/h2-3,8H,4-7,9H2,1H3,(H,17,18)
• InChIKey: FMZXQRLAWJQUBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.965135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.082078
• LogD (pH = 7.4): 2.0708537
• Log P: 2.0822277
• 摩尔折射率: 87.6251 cm^3
• 极化性: 34.31702 Å^3
• 极化表面积: 84.52 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: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.27
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 2