1-[(4aR,8aR)-4a-hydroxy-7-(thiophen-3-ylmethyl)-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase ID: 843532
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1cscc1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cscc1)O
• InChI: InChI=1S/C16H24N2O3S/c1-21-11-15(19)18-6-4-16(20)3-5-17(9-14(16)10-18)8-13-2-7-22-12-13/h2,7,12,14,20H,3-6,8-11H2,1H3/t14-,16-/m1/s1
• InChIKey: RKKXLCKCODFSEC-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-4a-hydroxy-7-(thiophen-3-ylmethyl)-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-4a-hydroxy-7-(thiophen-3-ylmethyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• Synonyms: (4aR*,8aR*)-2-(methoxyacetyl)-7-(3-thienylmethyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8551142
• LogD (pH = 7.4): -1.0853661
• Log P: -0.10940894
• Molar Refractivity: 86.6525 cm^3
• Polarizability: 33.697556 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.13
• LOG S: -2.99
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4