(4aS,8aR)-1-(3-aminopropyl)-6-[(2-ethoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 350123
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: N1([C@H]2[C@H](CN(Cc3c(OCC)cccc3)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccccc1OCC
• InChI: InChI=1S/C20H31N3O2/c1-2-25-19-7-4-3-6-17(19)15-22-13-10-18-16(14-22)8-9-20(24)23(18)12-5-11-21/h3-4,6-7,16,18H,2,5,8-15,21H2,1H3/t16-,18+/m0/s1
• InChIKey: ROSBWKANLLLQLP-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-aminopropyl)-6-[(2-ethoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-aminopropyl)-6-[(2-ethoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-aminopropyl)-6-(2-ethoxybenzyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.993273
• LogD (pH = 7.4): -2.5201638
• Log P: 0.9020205
• Molar Refractivity: 100.9901 cm^3
• Polarizability: 39.589603 Å^3
• Polar Surface Area: 58.8 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: 1.94
• LOG S: -3.38
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 7