4-{[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-decahydro-2,7-naphthyridin-2-yl]methyl}benzoic acid

• ChemBase ID: 645353
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1ccc(C(=O)O)cc1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc(cc1)C(=O)O)O
• InChI: InChI=1S/C19H26N2O5/c1-26-13-17(22)21-9-7-19(25)6-8-20(11-16(19)12-21)10-14-2-4-15(5-3-14)18(23)24/h2-5,16,25H,6-13H2,1H3,(H,23,24)/t16-,19-/m1/s1
• InChIKey: XDYCVRHPOBLOFP-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-decahydro-2,7-naphthyridin-2-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-hexahydro-1H-2,7-naphthyridin-2-yl]methyl}benzoic acid
• Synonyms: 4-{[(4aR*,8aR*)-4a-hydroxy-7-(methoxyacetyl)octahydro-2,7-naphthyridin-2(1H)-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.68282
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.961883
• LogD (pH = 7.4): -2.9792943
• Log P: -2.9588091
• Molar Refractivity: 96.8029 cm^3
• Polarizability: 37.3818 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: 0.13
• LOG S: -3.26
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 5