1-methyl-3-phenyl-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 554162
• Molecular Formular: C19H22N2OS
• Molecular Mass: 326.45578
• Monoisotopic Mass: 326.14528433
• SMILES: c12c(n(c(=O)c(c1)c1ccccc1)C)CCN(C2)C1CCSC1
• Canonical SMILES: Cn1c2CCN(Cc2cc(c1=O)c1ccccc1)C1CSCC1
• InChI: InChI=1S/C19H22N2OS/c1-20-18-7-9-21(16-8-10-23-13-16)12-15(18)11-17(19(20)22)14-5-3-2-4-6-14/h2-6,11,16H,7-10,12-13H2,1H3
• InChIKey: FIAHFCAKYXNASB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-phenyl-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 1-methyl-3-phenyl-6-(thiolan-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 1-methyl-3-phenyl-6-(tetrahydro-3-thienyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6133182
• LogD (pH = 7.4): 1.1588933
• Log P: 1.950455
• Molar Refractivity: 98.8862 cm^3
• Polarizability: 37.476677 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.57
• LOG S: -3.48
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 2