3-(pentan-2-yl)-8-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 690305
• 分子式: C17H23F3N4O3
• 平均质量: 388.3847296
• 单一同位素质量: 388.17222528
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1[nH]nc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H23F3N4O3/c1-3-4-11(2)24-10-16(27-15(24)26)5-7-23(8-6-16)14(25)12-9-13(22-21-12)17(18,19)20/h9,11H,3-8,10H2,1-2H3,(H,21,22)
• InChIKey: IHHUAVXNLIYVLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pentan-2-yl)-8-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(pentan-2-yl)-8-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 8.339419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1242187
• LogD (pH = 7.4): 2.0787878
• Log P: 2.1248317
• 摩尔折射率: 91.6553 cm^3
• 极化性: 33.85973 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.71
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5