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

• ChemBase ID: 765927
• Molecular Formular: C17H22N2O4S
• Molecular Mass: 350.43258
• Monoisotopic Mass: 350.13002819
• SMILES: S(=O)(=O)(c1oc2c(c1)cccc2)N1C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)S(=O)(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C17H22N2O4S/c20-12-17-7-3-8-18-15(17)6-9-19(11-17)24(21,22)16-10-13-4-1-2-5-14(13)23-16/h1-2,4-5,10,15,18,20H,3,6-9,11-12H2/t15-,17-/m1/s1
• InChIKey: RDTHFYGMNMLRRA-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.021587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6210008
• LogD (pH = 7.4): -1.7224568
• Log P: 0.5807411
• Molar Refractivity: 89.6635 cm^3
• Polarizability: 37.262955 Å^3
• Polar Surface Area: 82.78 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: 1.44
• LOG S: -1.98
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 2