2-(2H-indazol-2-yl)-1-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}ethan-1-one

• ChemBase ID: 586628
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1CCC2(CC1)CCN(CCC2)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C20H28N4O/c1-22-11-4-7-20(8-12-22)9-13-23(14-10-20)19(25)16-24-15-17-5-2-3-6-18(17)21-24/h2-3,5-6,15H,4,7-14,16H2,1H3
• InChIKey: XLYNROXBXMFNEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-indazol-2-yl)-1-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}ethan-1-one
• IUPAC Traditional name: 2-(indazol-2-yl)-1-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}ethanone
• Synonyms: 3-(2H-indazol-2-ylacetyl)-9-methyl-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 3.04
• LOG S: -4.28
• Polar Surface Area: 41.37 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4507152
• LogD (pH = 7.4): -0.6476751
• Log P: 2.0199306
• Molar Refractivity: 111.0314 cm^3
• Polarizability: 39.883446 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2