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

• ChemBase ID: 675733
• Molecular Formular: C18H25F2N3O2
• Molecular Mass: 353.4068064
• Monoisotopic Mass: 353.1914835
• SMILES: [C@@]12([C@H](N(CCC2)CCN)CCN(C1)Cc1c(c(F)ccc1)F)C(=O)O
• Canonical SMILES: NCCN1CCC[C@]2([C@H]1CCN(C2)Cc1cccc(c1F)F)C(=O)O
• InChI: InChI=1S/C18H25F2N3O2/c19-14-4-1-3-13(16(14)20)11-22-9-5-15-18(12-22,17(24)25)6-2-8-23(15)10-7-21/h1,3-4,15H,2,5-12,21H2,(H,24,25)/t15-,18+/m1/s1
• InChIKey: DDMSEDLDNBHCRD-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7695494
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7398798
• LogD (pH = 7.4): -1.665758
• Log P: -1.0440563
• Molar Refractivity: 91.7803 cm^3
• Polarizability: 35.43037 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.89
• LOG S: -5.46
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 5