[(4aS,8aR)-6-[(5-chlorothiophen-2-yl)sulfonyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 593416
• Molecular Formular: C13H19ClN2O3S2
• Molecular Mass: 350.88456
• Monoisotopic Mass: 350.05256216
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N1C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)S(=O)(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C13H19ClN2O3S2/c14-11-2-3-12(20-11)21(18,19)16-7-4-10-13(8-16,9-17)5-1-6-15-10/h2-3,10,15,17H,1,4-9H2/t10-,13-/m1/s1
• InChIKey: DFPBYCYOIIASRE-ZWNOBZJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-6-[(5-chlorothiophen-2-yl)sulfonyl]-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-6-(5-chlorothiophen-2-ylsulfonyl)-octahydro-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-6-[(5-chloro-2-thienyl)sulfonyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.021588
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1529365
• LogD (pH = 7.4): -1.254393
• Log P: 1.0488052
• Molar Refractivity: 81.7995 cm^3
• Polarizability: 33.6067 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.97
• LOG S: -2.43
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2