(4aR,8aR)-7-[2-(3-fluorophenoxy)acetyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase ID: 862272
• Molecular Formular: C19H26FN3O4
• Molecular Mass: 379.4258432
• Monoisotopic Mass: 379.19073455
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C(=O)COc1cc(F)ccc1)C2)O
• Canonical SMILES: Fc1cccc(c1)OCC(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C19H26FN3O4/c1-21(2)18(25)23-9-7-19(26)6-8-22(11-14(19)12-23)17(24)13-27-16-5-3-4-15(20)10-16/h3-5,10,14,26H,6-9,11-13H2,1-2H3/t14-,19-/m1/s1
• InChIKey: LRWHKBYWJBBRJI-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-7-[2-(3-fluorophenoxy)acetyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC Traditional name: (4aR,8aR)-7-[2-(3-fluorophenoxy)acetyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• Synonyms: (4aR*,8aR*)-7-[(3-fluorophenoxy)acetyl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.384023
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4398963
• LogD (pH = 7.4): -0.43989608
• Log P: -0.43989602
• Molar Refractivity: 97.4005 cm^3
• Polarizability: 37.426495 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -2.73
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 3