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

• ChemBase ID: 628016
• Molecular Formular: C17H22ClFN2O2
• Molecular Mass: 340.8201832
• Monoisotopic Mass: 340.13538385
• SMILES: [C@@]12(C(=O)O)CN(Cc3c(c(ccc3F)C)Cl)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C17H22ClFN2O2/c1-11-3-4-13(19)12(15(11)18)9-21-8-5-14-17(10-21,16(22)23)6-2-7-20-14/h3-4,14,20H,2,5-10H2,1H3,(H,22,23)/t14-,17+/m1/s1
• InChIKey: DMPAZCSIQYBDOU-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7399392
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.63227075
• LogD (pH = 7.4): 0.4187689
• Log P: 0.4663076
• Molar Refractivity: 88.1654 cm^3
• Polarizability: 34.192627 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: 2.83
• LOG S: -6.17
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3