3-benzyl-1-[(4-fluorophenyl)methyl]-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 471767
• Molecular Formular: C26H27FN2OS
• Molecular Mass: 434.5687832
• Monoisotopic Mass: 434.18281271
• SMILES: n1(c2c(cc(c1=O)Cc1ccccc1)CN(CC2)C1CCSC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1c2CCN(Cc2cc(c1=O)Cc1ccccc1)C1CSCC1
• InChI: InChI=1S/C26H27FN2OS/c27-23-8-6-20(7-9-23)16-29-25-10-12-28(24-11-13-31-18-24)17-22(25)15-21(26(29)30)14-19-4-2-1-3-5-19/h1-9,15,24H,10-14,16-18H2
• InChIKey: SPDCABPLBGNPFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-[(4-fluorophenyl)methyl]-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-benzyl-1-[(4-fluorophenyl)methyl]-6-(thiolan-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-benzyl-1-(4-fluorobenzyl)-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): 1.5302967
• LogD (pH = 7.4): 3.3037267
• Log P: 4.1234655
• Molar Refractivity: 128.3162 cm^3
• Polarizability: 48.48218 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.45
• LOG S: -5.67
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 5