[(4aS,8aR)-6-(pyridine-3-sulfonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 408671
• Molecular Formular: C14H21N3O3S
• Molecular Mass: 311.39984
• Monoisotopic Mass: 311.13036255
• SMILES: S(=O)(=O)(N1C[C@@]2([C@@H](CC1)NCCC2)CO)c1cnccc1
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C14H21N3O3S/c18-11-14-5-2-7-16-13(14)4-8-17(10-14)21(19,20)12-3-1-6-15-9-12/h1,3,6,9,13,16,18H,2,4-5,7-8,10-11H2/t13-,14-/m1/s1
• InChIKey: UNIKHUQWLYMXNX-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-6-(pyridine-3-sulfonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-6-(pyridine-3-sulfonyl)-octahydro-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-6-(3-pyridinylsulfonyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.021589
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.0871024
• LogD (pH = 7.4): -3.1885445
• Log P: -0.88534576
• Molar Refractivity: 79.4122 cm^3
• Polarizability: 32.004482 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.26
• LOG S: -0.68
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 2