7-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 563911
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C16H17N5O3/c1-20-5-2-3-12(20)10-7-11(19-18-10)14(23)21-6-4-16(9-21)8-13(22)17-15(16)24/h2-3,5,7H,4,6,8-9H2,1H3,(H,18,19)(H,17,22,24)
• InChIKey: PHZOXSSUDQIYOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.278123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37821904
• LogD (pH = 7.4): -0.38372985
• Log P: -0.37813762
• Molar Refractivity: 85.9306 cm^3
• Polarizability: 33.14304 Å^3
• Polar Surface Area: 100.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.43
• LOG S: -2.65
• Polar Surface Area: 100.09 Å^2
• Rotatable Bonds: 2