(4aR,8aR)-2-{[2-(2-hydroxyethoxy)phenyl]methyl}-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 440093
• Molecular Formular: C18H28N2O5S
• Molecular Mass: 384.49032
• Monoisotopic Mass: 384.17189301
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1c(OCCO)cccc1)O)C
• Canonical SMILES: OCCOc1ccccc1CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C18H28N2O5S/c1-26(23,24)20-9-7-18(22)6-8-19(13-16(18)14-20)12-15-4-2-3-5-17(15)25-11-10-21/h2-5,16,21-22H,6-14H2,1H3/t16-,18-/m1/s1
• InChIKey: HFOQHGGJJFXESF-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-{[2-(2-hydroxyethoxy)phenyl]methyl}-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-{[2-(2-hydroxyethoxy)phenyl]methyl}-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-[2-(2-hydroxyethoxy)benzyl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.309071
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1186569
• LogD (pH = 7.4): -1.457777
• Log P: -1.0684638
• Molar Refractivity: 99.4498 cm^3
• Polarizability: 39.763588 Å^3
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.28
• LOG S: -2.07
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 5