(4aR,8aR)-2-methanesulfonyl-7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 734945
• Molecular Formular: C18H26N2O6S
• Molecular Mass: 398.47384
• Monoisotopic Mass: 398.15115756
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc2c(c(c1)OC)OCO2)O)C
• Canonical SMILES: COc1cc(CN2CC[C@@]3([C@H](C2)CN(CC3)S(=O)(=O)C)O)cc2c1OCO2
• InChI: InChI=1S/C18H26N2O6S/c1-24-15-7-13(8-16-17(15)26-12-25-16)9-19-5-3-18(21)4-6-20(27(2,22)23)11-14(18)10-19/h7-8,14,21H,3-6,9-12H2,1-2H3/t14-,18-/m1/s1
• InChIKey: KEWHOKDWXOVTQU-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-methanesulfonyl-7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-methanesulfonyl-7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385326
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.5153713
• LogD (pH = 7.4): -0.99192333
• Log P: -0.7551283
• Molar Refractivity: 98.9244 cm^3
• Polarizability: 39.815 Å^3
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.81
• LOG S: -1.79
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 3