3-methyl-7-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 584211
• 分子式: C15H15F3N4O3S
• 平均质量: 388.3648096
• 单一同位素质量: 388.08169602
• SMILES: c12c(nn(c1sc(c2)C(=O)N1CC2(OC(=O)N(C2)C)CC1)C)C(F)(F)F
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1cc2c(s1)n(nc2C(F)(F)F)C
• InChI: InChI=1S/C15H15F3N4O3S/c1-20-6-14(25-13(20)24)3-4-22(7-14)11(23)9-5-8-10(15(16,17)18)19-21(2)12(8)26-9/h5H,3-4,6-7H2,1-2H3
• InChIKey: HLCHABABRWCAGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-{[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]carbonyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8151355
• LogD (pH = 7.4): 1.8151355
• Log P: 1.8151355
• 摩尔折射率: 95.9781 cm^3
• 极化性: 32.062008 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 1.49
• LOG S: -3.3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2