6-(2,3-dihydro-1H-inden-2-yl)-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 401963
• Molecular Formular: C30H29N3O2
• Molecular Mass: 463.57016
• Monoisotopic Mass: 463.22597718
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C1Cc2c(C1)cccc2)c1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCc2n(c1=O)Cc1ccccn1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C30H29N3O2/c1-35-27-11-6-9-23(17-27)28-18-24-19-32(26-15-21-7-2-3-8-22(21)16-26)14-12-29(24)33(30(28)34)20-25-10-4-5-13-31-25/h2-11,13,17-18,26H,12,14-16,19-20H2,1H3
• InChIKey: AHBCVIUYSWWXMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dihydro-1H-inden-2-yl)-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 6-(2,3-dihydro-1H-inden-2-yl)-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 6-(2,3-dihydro-1H-inden-2-yl)-3-(3-methoxyphenyl)-1-(2-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7804988
• LogD (pH = 7.4): 2.4807503
• Log P: 3.8570533
• Molar Refractivity: 139.8886 cm^3
• Polarizability: 53.234657 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.13
• LOG S: -5.65
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4