(4aR,8aR)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-6-[(2E)-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridine

• ChemBase ID: 552779
• Molecular Formular: C22H27N3OS2
• Molecular Mass: 413.59928
• Monoisotopic Mass: 413.1595545
• SMILES: c1(C(=O)N2[C@H]3[C@@H](CN(CC3)C/C=C/c3ccccc3)CCC2)nc(sc1)SC
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC[C@H]2[C@H]1CCN(C2)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H27N3OS2/c1-27-22-23-19(16-28-22)21(26)25-13-6-10-18-15-24(14-11-20(18)25)12-5-9-17-7-3-2-4-8-17/h2-5,7-9,16,18,20H,6,10-15H2,1H3/b9-5+/t18-,20-/m1/s1
• InChIKey: OJFORSKGVDLLAG-BYFYMVKISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-6-[(2E)-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridine
• IUPAC Traditional name: (4aR,8aR)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-6-[(2E)-3-phenylprop-2-en-1-yl]-octahydro-1,6-naphthyridine
• Synonyms: (4aR*,8aR*)-1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-6-[(2E)-3-phenyl-2-propen-1-yl]decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5579772
• LogD (pH = 7.4): 3.307834
• Log P: 4.439903
• Molar Refractivity: 119.6665 cm^3
• Polarizability: 45.617783 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.66
• LOG S: -4.96
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4