[(4aS,8aR)-6-[4-(methylsulfanyl)benzoyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 668212
• Molecular Formular: C17H24N2O2S
• Molecular Mass: 320.44966
• Monoisotopic Mass: 320.15584902
• SMILES: N1(C(=O)c2ccc(SC)cc2)C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C17H24N2O2S/c1-22-14-5-3-13(4-6-14)16(21)19-10-7-15-17(11-19,12-20)8-2-9-18-15/h3-6,15,18,20H,2,7-12H2,1H3/t15-,17-/m1/s1
• InChIKey: LRPZZJATKUMLGF-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-6-[4-(methylsulfanyl)benzoyl]-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-6-[4-(methylsulfanyl)benzoyl]-octahydro-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-6-[4-(methylthio)benzoyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.02317
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9968303
• LogD (pH = 7.4): -1.1004548
• Log P: 1.2051533
• Molar Refractivity: 91.2485 cm^3
• Polarizability: 35.305943 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.04
• LOG S: -2.42
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3