(4aS,8aR)-1-(2-aminoethyl)-6-(6-chloroquinolin-4-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 519666
• Molecular Formular: C19H23ClN4O
• Molecular Mass: 358.86512
• Monoisotopic Mass: 358.15603906
• SMILES: N1([C@H]2[C@H](CN(c3c4c(ncc3)ccc(c4)Cl)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ccnc2c1cc(Cl)cc2
• InChI: InChI=1S/C19H23ClN4O/c20-14-2-3-16-15(11-14)18(5-8-22-16)23-9-6-17-13(12-23)1-4-19(25)24(17)10-7-21/h2-3,5,8,11,13,17H,1,4,6-7,9-10,12,21H2/t13-,17+/m0/s1
• InChIKey: FSWRFWNTOPOKJT-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-(6-chloroquinolin-4-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-(6-chloroquinolin-4-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-(6-chloroquinolin-4-yl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5381608
• LogD (pH = 7.4): -0.34296063
• Log P: 1.5712705
• Molar Refractivity: 99.5249 cm^3
• Polarizability: 39.627182 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -3.73
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3