(4aS,8aR)-6-[(2-methylphenyl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 445074
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: [C@@]12(C(=O)O)CN(Cc3c(C)cccc3)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C17H24N2O2/c1-13-5-2-3-6-14(13)11-19-10-7-15-17(12-19,16(20)21)8-4-9-18-15/h2-3,5-6,15,18H,4,7-12H2,1H3,(H,20,21)/t15-,17+/m1/s1
• InChIKey: KCGFGJGXCLOATA-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1146517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0184598
• LogD (pH = 7.4): -1.256799
• Log P: -0.41933
• Molar Refractivity: 83.1442 cm^3
• Polarizability: 32.61125 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.62
• LOG S: -5.61
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3