(4aS,8aR)-1-(2-aminoethyl)-6-(1-benzofuran-5-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 577648
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc3c(occ3)cc2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C19H25N3O2/c20-7-9-22-17-5-8-21(13-16(17)2-4-19(22)23)12-14-1-3-18-15(11-14)6-10-24-18/h1,3,6,10-11,16-17H,2,4-5,7-9,12-13,20H2/t16-,17+/m0/s1
• InChIKey: MJGGUBODCKZHBV-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-(1-benzofuran-5-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-(1-benzofuran-5-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-(1-benzofuran-5-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.1990457
• LogD (pH = 7.4): -2.3099852
• Log P: 0.8020475
• Molar Refractivity: 93.754 cm^3
• Polarizability: 37.772766 Å^3
• Polar Surface Area: 62.71 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: 1.73
• LOG S: -3.06
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 4