6-(2,6-dimethylquinoline-4-carbonyl)-N-[3-(1H-imidazol-1-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 443273
• Molecular Formular: C26H31N5O2
• Molecular Mass: 445.55664
• Monoisotopic Mass: 445.24777526
• SMILES: C12(C(C1)C(=O)NCCCn1cncc1)CCN(C(=O)c1c3c(nc(c1)C)ccc(c3)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cc(C)nc2c1cc(C)cc2)NCCCn1cncc1
• InChI: InChI=1S/C26H31N5O2/c1-18-4-5-23-20(14-18)21(15-19(2)29-23)25(33)31-11-6-26(7-12-31)16-22(26)24(32)28-8-3-10-30-13-9-27-17-30/h4-5,9,13-15,17,22H,3,6-8,10-12,16H2,1-2H3,(H,28,32)
• InChIKey: BBTUCTHOWUTKIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,6-dimethylquinoline-4-carbonyl)-N-[3-(1H-imidazol-1-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(2,6-dimethylquinoline-4-carbonyl)-N-[3-(imidazol-1-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[(2,6-dimethyl-4-quinolinyl)carbonyl]-N-[3-(1H-imidazol-1-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.461768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1157737
• LogD (pH = 7.4): 1.585025
• Log P: 1.6537555
• Molar Refractivity: 127.612 cm^3
• Polarizability: 49.72185 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -6.16
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6