1-[(4aS,8aR)-4a-(hydroxymethyl)-6-(pyridine-4-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 849000
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: [C@@]12([C@H](N(C(=O)CSC)CCC2)CCN(C(=O)c2ccncc2)C1)CO
• Canonical SMILES: CSCC(=O)N1CCC[C@]2([C@H]1CCN(C2)C(=O)c1ccncc1)CO
• InChI: InChI=1S/C18H25N3O3S/c1-25-11-16(23)21-9-2-6-18(13-22)12-20(10-5-15(18)21)17(24)14-3-7-19-8-4-14/h3-4,7-8,15,22H,2,5-6,9-13H2,1H3/t15-,18-/m1/s1
• InChIKey: UEIOXSSPYDRJNA-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,8aR)-4a-(hydroxymethyl)-6-(pyridine-4-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[(4aS,8aR)-4a-(hydroxymethyl)-6-(pyridine-4-carbonyl)-hexahydro-2H-1,6-naphthyridin-1-yl]-2-(methylsulfanyl)ethanone
• Synonyms: [(4aS*,8aR*)-6-isonicotinoyl-1-[(methylthio)acetyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.021973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42008293
• LogD (pH = 7.4): -0.41725552
• Log P: -0.4172193
• Molar Refractivity: 98.3788 cm^3
• Polarizability: 37.82696 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.62
• LOG S: -2.63
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4