8-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 707572
• 分子式: C16H18F3N3O2S
• 平均质量: 373.3932296
• 单一同位素质量: 373.10718249
• SMILES: c12c(nn(c1sc(c2)C(=O)N1CCC2(OCCC2)CC1)C)C(F)(F)F
• Canonical SMILES: O=C(c1cc2c(s1)n(nc2C(F)(F)F)C)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C16H18F3N3O2S/c1-21-14-10(12(20-21)16(17,18)19)9-11(25-14)13(23)22-6-4-15(5-7-22)3-2-8-24-15/h9H,2-8H2,1H3
• InChIKey: WUEGRZLSBYKUGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-{[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]carbonyl}-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.540612
• LogD (pH = 7.4): 2.5406122
• Log P: 2.5406122
• 摩尔折射率: 97.4831 cm^3
• 极化性: 32.504448 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.13
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 2