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

• ChemBase编号: 511373
• 分子式: C16H21F3N4O3
• 平均质量: 374.3581496
• 单一同位素质量: 374.15657521
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2[nH]nc(c2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C16H21F3N4O3/c17-16(18,19)12-9-11(20-21-12)14(26)22-5-3-15(4-6-22)2-1-13(25)23(10-15)7-8-24/h9,24H,1-8,10H2,(H,20,21)
• InChIKey: VDUDGBPHYUGMGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-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: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.047049448
• LogD (pH = 7.4): -0.09246598
• Log P: -0.046436504
• 摩尔折射率: 87.5508 cm^3
• 极化性: 31.992502 Å^3
• 极化表面积: 89.53 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: 4
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.69
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4