2-[3-oxo-9-(quinolin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetamide

• ChemBase ID: 701965
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c3c(ncc1)cccc3)CC2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)Cc2ccnc3c2cccc3)CCC1=O
• InChI: InChI=1S/C21H26N4O2/c22-19(26)14-25-15-21(7-5-20(25)27)8-11-24(12-9-21)13-16-6-10-23-18-4-2-1-3-17(16)18/h1-4,6,10H,5,7-9,11-15H2,(H2,22,26)
• InChIKey: IPQWABHUVWZSBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-9-(quinolin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
• IUPAC Traditional name: 2-[3-oxo-9-(quinolin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
• Synonyms: 2-[3-oxo-9-(quinolin-4-ylmethyl)-2,9-diazaspiro[5.5]undec-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.087389
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7082112
• LogD (pH = 7.4): -1.2970301
• Log P: 0.6278813
• Molar Refractivity: 103.5909 cm^3
• Polarizability: 41.527435 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.67
• LOG S: -2.44
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4