(4aS,8aR)-6-(3,5-difluoropyridine-2-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 687826
• Molecular Formular: C17H22F2N4O2
• Molecular Mass: 352.3789864
• Monoisotopic Mass: 352.1710824
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)ncc(cc1F)F
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C17H22F2N4O2/c1-20-5-7-23-14-4-6-22(10-11(14)2-3-15(23)24)17(25)16-13(19)8-12(18)9-21-16/h8-9,11,14,20H,2-7,10H2,1H3/t11-,14+/m0/s1
• InChIKey: IQSPHLNSNUAUIC-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(3,5-difluoropyridine-2-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(3,5-difluoropyridine-2-carbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(3,5-difluoropyridin-2-yl)carbonyl]-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2950351
• LogD (pH = 7.4): -2.2436972
• Log P: -0.114318095
• Molar Refractivity: 87.9205 cm^3
• Polarizability: 33.288513 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.82
• LOG S: -2.38
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4