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

• ChemBase ID: 511373
• Molecular Formular: C16H21F3N4O3
• Molecular Mass: 374.3581496
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-9-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-9-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-9-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.339561
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.047049448
• LogD (pH = 7.4): -0.09246598
• Log P: -0.046436504
• Molar Refractivity: 87.5508 cm^3
• Polarizability: 31.992502 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.64
• LOG S: -2.69
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4