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

• ChemBase ID: 459666
• Molecular Formular: C28H24N2O4S
• Molecular Mass: 484.56616
• Monoisotopic Mass: 484.14567826
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1cc3c(OCO3)cc1)C2)c1c2sccc2ccc1)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1scc2
• InChI: InChI=1S/C28H24N2O4S/c31-27(19-6-7-24-25(13-19)34-16-33-24)29-10-8-23-20(15-29)12-22(28(32)30(23)14-17-4-5-17)21-3-1-2-18-9-11-35-26(18)21/h1-3,6-7,9,11-13,17H,4-5,8,10,14-16H2
• InChIKey: DMJVUDRBBXRLOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.674566
• LogD (pH = 7.4): 3.6745663
• Log P: 3.6745663
• Molar Refractivity: 135.1352 cm^3
• Polarizability: 52.087097 Å^3
• Polar Surface Area: 59.08 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: 4.76
• LOG S: -5.91
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4