(4aS,8aR)-6-{[3-(difluoromethoxy)phenyl]methyl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 514653
• Molecular Formular: C19H27F2N3O2
• Molecular Mass: 367.4333864
• Monoisotopic Mass: 367.20713356
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(OC(F)F)ccc2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccc(c1)OC(F)F
• InChI: InChI=1S/C19H27F2N3O2/c1-22-8-10-24-17-7-9-23(13-15(17)5-6-18(24)25)12-14-3-2-4-16(11-14)26-19(20)21/h2-4,11,15,17,19,22H,5-10,12-13H2,1H3/t15-,17+/m0/s1
• InChIKey: DOPAVQOIOYMBGW-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-{[3-(difluoromethoxy)phenyl]methyl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-{[3-(difluoromethoxy)phenyl]methyl}-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[3-(difluoromethoxy)benzyl]-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.325557
• LogD (pH = 7.4): -1.5548524
• Log P: 1.8445915
• Molar Refractivity: 96.1596 cm^3
• Polarizability: 37.182114 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -3.25
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7