1,4-dimethyl-9-[3-(1H-pyrazol-4-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 746441
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: C12(N(CCN(C2)C)C)CCN(C(=O)c2cc(c3c[nH]nc3)ccc2)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)c1cccc(c1)c1c[nH]nc1)C
• InChI: InChI=1S/C20H27N5O/c1-23-10-11-24(2)20(15-23)6-8-25(9-7-20)19(26)17-5-3-4-16(12-17)18-13-21-22-14-18/h3-5,12-14H,6-11,15H2,1-2H3,(H,21,22)
• InChIKey: KWLYYRDMVZGCHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-9-[3-(1H-pyrazol-4-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 1,4-dimethyl-9-[3-(1H-pyrazol-4-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 1,4-dimethyl-9-[3-(1H-pyrazol-4-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.547009
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.171144
• LogD (pH = 7.4): -0.563046
• Log P: 1.020342
• Molar Refractivity: 105.1442 cm^3
• Polarizability: 40.943127 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.51
• LOG S: -2.21
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 2