(4aR,8aR)-2-methanesulfonyl-7-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 608902
• Molecular Formular: C18H26N2O5S
• Molecular Mass: 382.47444
• Monoisotopic Mass: 382.15624294
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc2c(cc1C)OCO2)O)C
• Canonical SMILES: Cc1cc2OCOc2cc1CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C18H26N2O5S/c1-13-7-16-17(25-12-24-16)8-14(13)9-19-5-3-18(21)4-6-20(26(2,22)23)11-15(18)10-19/h7-8,15,21H,3-6,9-12H2,1-2H3/t15-,18-/m1/s1
• InChIKey: GJUWUAMLMQYETB-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-methanesulfonyl-7-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-methanesulfonyl-7-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385326
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2714257
• LogD (pH = 7.4): -0.5643095
• Log P: -0.08403568
• Molar Refractivity: 97.5024 cm^3
• Polarizability: 39.02475 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.1
• LOG S: -1.92
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 2