(4aS,8aR)-1-(2-aminoethyl)-6-{[2-(furan-2-yl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 863955
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1([C@H]2[C@H](CN(Cc3c(c4occc4)cccc3)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C21H27N3O2/c22-10-12-24-19-9-11-23(15-17(19)7-8-21(24)25)14-16-4-1-2-5-18(16)20-6-3-13-26-20/h1-6,13,17,19H,7-12,14-15,22H2/t17-,19+/m0/s1
• InChIKey: OMQHWDVTYNAGOU-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.78
• Polar Surface Area: 62.71 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.8386917
• LogD (pH = 7.4): -2.095805
• Log P: 1.350396
• Molar Refractivity: 102.44 cm^3
• Polarizability: 41.223587 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 5