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

• ChemBase ID: 849563
• Molecular Formular: C18H26ClN3O
• Molecular Mass: 335.87154
• Monoisotopic Mass: 335.17644015
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(Cl)cc2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H26ClN3O/c19-16-5-2-14(3-6-16)12-21-11-8-17-15(13-21)4-7-18(23)22(17)10-1-9-20/h2-3,5-6,15,17H,1,4,7-13,20H2/t15-,17+/m0/s1
• InChIKey: ITSLYGAHFSPQHJ-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.3304415
• LogD (pH = 7.4): -1.832025
• Log P: 1.3069285
• Molar Refractivity: 94.5831 cm^3
• Polarizability: 37.087868 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -3.43
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 5