(4aR,8aR)-2-methanesulfonyl-7-[2-(6-methylpyridin-2-yl)ethyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 426079
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)CCc1nc(ccc1)C)O)C
• Canonical SMILES: Cc1cccc(n1)CCN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C17H27N3O3S/c1-14-4-3-5-16(18-14)6-9-19-10-7-17(21)8-11-20(24(2,22)23)13-15(17)12-19/h3-5,15,21H,6-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: ZNABRNORBZIPOB-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-methanesulfonyl-7-[2-(6-methylpyridin-2-yl)ethyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-methanesulfonyl-7-[2-(6-methylpyridin-2-yl)ethyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-[2-(6-methylpyridin-2-yl)ethyl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -3.3949273
• LogD (pH = 7.4): -1.60868
• Log P: -0.98850816
• Molar Refractivity: 93.3061 cm^3
• Polarizability: 37.39397 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.385361
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: 0.27
• LOG S: -1.01
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1