[(4aS,8aR)-6-(2,1,3-benzoxadiazole-4-sulfonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 582091
• Molecular Formular: C15H20N4O4S
• Molecular Mass: 352.4087
• Monoisotopic Mass: 352.12052614
• SMILES: S(=O)(=O)(c1c2c(non2)ccc1)N1C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)S(=O)(=O)c1cccc2c1non2
• InChI: InChI=1S/C15H20N4O4S/c20-10-15-6-2-7-16-13(15)5-8-19(9-15)24(21,22)12-4-1-3-11-14(12)18-23-17-11/h1,3-4,13,16,20H,2,5-10H2/t13-,15-/m1/s1
• InChIKey: WILMJFGZTFSFPF-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.021589
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5193925
• LogD (pH = 7.4): -2.6208491
• Log P: -0.31765065
• Molar Refractivity: 87.6459 cm^3
• Polarizability: 35.57374 Å^3
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.83
• LOG S: -1.47
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 2