9-methyl-3-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-3,9-diazaspiro[5.6]dodecane

• ChemBase ID: 673526
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCC2(CC1)CCN(CCC2)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C20H29N5O/c1-23-10-4-6-20(7-12-23)8-13-25(14-9-20)19(26)17-15-16(21-22-17)18-5-3-11-24(18)2/h3,5,11,15H,4,6-10,12-14H2,1-2H3,(H,21,22)
• InChIKey: YRTAPGKZZSMVRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-3-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-3,9-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 9-methyl-3-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-3,9-diazaspiro[5.6]dodecane
• Synonyms: 9-methyl-3-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.282572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.591775
• LogD (pH = 7.4): -0.7737088
• Log P: 0.83192974
• Molar Refractivity: 105.0835 cm^3
• Polarizability: 40.719566 Å^3
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.97
• LOG S: -2.62
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 2