(4aS,8aR)-1-(carboxymethyl)-6-[(3-methylphenyl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 561994
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: [C@@]12([C@H](N(CC(=O)O)CCC2)CCN(C1)Cc1cc(ccc1)C)C(=O)O
• Canonical SMILES: OC(=O)CN1CCC[C@]2([C@H]1CCN(C2)Cc1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-14-4-2-5-15(10-14)11-20-9-6-16-19(13-20,18(24)25)7-3-8-21(16)12-17(22)23/h2,4-5,10,16H,3,6-9,11-13H2,1H3,(H,22,23)(H,24,25)/t16-,19+/m1/s1
• InChIKey: JGAVEJYWMUWZCC-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(carboxymethyl)-6-[(3-methylphenyl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-1-(carboxymethyl)-6-[(3-methylphenyl)methyl]-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-1-(carboxymethyl)-6-(3-methylbenzyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 36.821484 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 1.4379833
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3852706
• LogD (pH = 7.4): -3.4472587
• Log P: -3.386411
• Molar Refractivity: 94.5235 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2
• Log P: 2.82
• LOG S: -6.2