2-(prop-2-en-1-yl)-9-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 861080
• 分子式: C17H21F3N4O2
• 平均质量: 370.3694496
• 单一同位素质量: 370.16166059
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC2(CN(C(=O)CC2)CC=C)CC1
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)c2[nH]nc(c2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C17H21F3N4O2/c1-2-7-24-11-16(4-3-14(24)25)5-8-23(9-6-16)15(26)12-10-13(22-21-12)17(18,19)20/h2,10H,1,3-9,11H2,(H,21,22)
• InChIKey: TZNAGAQINZJLEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(prop-2-en-1-yl)-9-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(prop-2-en-1-yl)-9-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.339561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3743023
• LogD (pH = 7.4): 1.3288859
• Log P: 1.3749154
• 摩尔折射率: 90.4212 cm^3
• 极化性: 32.833736 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.6
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4