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

• ChemBase ID: 762944
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: [C@H]12[C@](CCN(C1)C(=O)C)(CCN(C2)Cc1c(OCC(=O)O)cccc1)O
• Canonical SMILES: OC(=O)COc1ccccc1CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C)O
• InChI: InChI=1S/C19H26N2O5/c1-14(22)21-9-7-19(25)6-8-20(11-16(19)12-21)10-15-4-2-3-5-17(15)26-13-18(23)24/h2-5,16,25H,6-13H2,1H3,(H,23,24)/t16-,19-/m1/s1
• InChIKey: CDWCGOACMDJLKT-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(4aR,8aR)-7-acetyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 2-{[(4aR,8aR)-7-acetyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]methyl}phenoxyacetic acid
• Synonyms: (2-{[(4aR*,8aR*)-7-acetyl-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4891472
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.125202
• LogD (pH = 7.4): -3.182759
• Log P: -3.1246617
• Molar Refractivity: 95.6411 cm^3
• Polarizability: 37.394337 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: -0.27
• LOG S: -2.92
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 5