1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-6-(oxolane-2-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 394756
• Molecular Formular: C27H29N3O3
• Molecular Mass: 443.53746
• Monoisotopic Mass: 443.2208918
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1OCCC1)C2)c1c2c(nc(cc2)C)ccc1)CC1CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1ccc(n2)C)C1CCCO1
• InChI: InChI=1S/C27H29N3O3/c1-17-7-10-21-20(4-2-5-23(21)28-17)22-14-19-16-29(27(32)25-6-3-13-33-25)12-11-24(19)30(26(22)31)15-18-8-9-18/h2,4-5,7,10,14,18,25H,3,6,8-9,11-13,15-16H2,1H3
• InChIKey: VWKWLJZPLVWTOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-6-(oxolane-2-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-6-(oxolane-2-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 1-(cyclopropylmethyl)-3-(2-methyl-5-quinolinyl)-6-(tetrahydro-2-furanylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.905304
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0311608
• LogD (pH = 7.4): 2.053498
• Log P: 2.0537906
• Molar Refractivity: 127.6102 cm^3
• Polarizability: 49.79426 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.79
• LOG S: -4.6
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4