(4aR,8aR)-7-[(5-ethylpyridin-2-yl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase ID: 327538
• Molecular Formular: C18H30N4O3S
• Molecular Mass: 382.5208
• Monoisotopic Mass: 382.20386184
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1ncc(cc1)CC)O)N(C)C
• Canonical SMILES: CCc1ccc(nc1)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C18H30N4O3S/c1-4-15-5-6-17(19-11-15)14-21-9-7-18(23)8-10-22(13-16(18)12-21)26(24,25)20(2)3/h5-6,11,16,23H,4,7-10,12-14H2,1-3H3/t16-,18-/m1/s1
• InChIKey: WZFBLHAFALOLSL-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-7-[(5-ethylpyridin-2-yl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC Traditional name: (4aR,8aR)-7-[(5-ethylpyridin-2-yl)methyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• Synonyms: (4aR*,8aR*)-7-[(5-ethylpyridin-2-yl)methyl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385189
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6108049
• LogD (pH = 7.4): -0.48312858
• Log P: -0.4076033
• Molar Refractivity: 102.2255 cm^3
• Polarizability: 40.83132 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.98
• LOG S: -0.15
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 3