(4aS,8aR)-6-[(2,3-dichlorophenyl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 678338
• Molecular Formular: C16H20Cl2N2O2
• Molecular Mass: 343.2482
• Monoisotopic Mass: 342.09018325
• SMILES: [C@@]12(C(=O)O)CN(Cc3c(c(Cl)ccc3)Cl)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1cccc(c1Cl)Cl
• InChI: InChI=1S/C16H20Cl2N2O2/c17-12-4-1-3-11(14(12)18)9-20-8-5-13-16(10-20,15(21)22)6-2-7-19-13/h1,3-4,13,19H,2,5-10H2,(H,21,22)/t13-,16+/m1/s1
• InChIKey: OTJWSQBTYYPQEQ-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6367078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6083325
• LogD (pH = 7.4): 0.37694576
• Log P: 0.4147313
• Molar Refractivity: 87.7126 cm^3
• Polarizability: 34.651455 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: 3.23
• LOG S: -6.53
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3