6-(2H-1,3-benzodioxole-5-carbonyl)-1-(cyclopropylmethyl)-3-(2,3-dimethoxyphenyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 443458
• Molecular Formular: C28H28N2O6
• Molecular Mass: 488.53172
• Monoisotopic Mass: 488.19473663
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1cc3c(OCO3)cc1)C2)c1c(c(OC)ccc1)OC)CC1CC1
• Canonical SMILES: COc1cccc(c1OC)c1cc2CN(CCc2n(c1=O)CC1CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H28N2O6/c1-33-24-5-3-4-20(26(24)34-2)21-12-19-15-29(11-10-22(19)30(28(21)32)14-17-6-7-17)27(31)18-8-9-23-25(13-18)36-16-35-23/h3-5,8-9,12-13,17H,6-7,10-11,14-16H2,1-2H3
• InChIKey: ZOSSLBRDPGDFJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2H-1,3-benzodioxole-5-carbonyl)-1-(cyclopropylmethyl)-3-(2,3-dimethoxyphenyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 6-(2H-1,3-benzodioxole-5-carbonyl)-1-(cyclopropylmethyl)-3-(2,3-dimethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 6-(1,3-benzodioxol-5-ylcarbonyl)-1-(cyclopropylmethyl)-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.483199
• LogD (pH = 7.4): 2.483199
• Log P: 2.483199
• Molar Refractivity: 134.7215 cm^3
• Polarizability: 50.985233 Å^3
• Polar Surface Area: 77.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.85
• LOG S: -4.37
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 4