(4aR,8aR)-2-(1-benzothiophen-2-ylmethyl)-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 723185
• Molecular Formular: C18H24N2O3S2
• Molecular Mass: 380.52476
• Monoisotopic Mass: 380.12283464
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1sc2c(c1)cccc2)O)C
• Canonical SMILES: O[C@]12CCN(C[C@@H]2CN(CC1)S(=O)(=O)C)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C18H24N2O3S2/c1-25(22,23)20-9-7-18(21)6-8-19(11-15(18)12-20)13-16-10-14-4-2-3-5-17(14)24-16/h2-5,10,15,21H,6-9,11-13H2,1H3/t15-,18-/m1/s1
• InChIKey: DMHBOKQIBFBHDD-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-(1-benzothiophen-2-ylmethyl)-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-(1-benzothiophen-2-ylmethyl)-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(1-benzothien-2-ylmethyl)-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9891671
• LogD (pH = 7.4): -0.22244056
• Log P: 0.78777367
• Molar Refractivity: 99.8185 cm^3
• Polarizability: 40.905678 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -3.48
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2