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

• ChemBase ID: 614512
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cnc(N(C)C)cc2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H31N5O/c1-20-9-11-24-17-8-10-23(14-16(17)5-7-19(24)25)13-15-4-6-18(21-12-15)22(2)3/h4,6,12,16-17,20H,5,7-11,13-14H2,1-3H3/t16-,17+/m0/s1
• InChIKey: PYKZZZWNNBMTQB-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.498726
• LogD (pH = 7.4): -2.6725826
• Log P: 0.56033343
• Molar Refractivity: 102.2727 cm^3
• Polarizability: 39.151234 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.7
• LOG S: -2.32
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 6