(4aS,8aR)-1-(3-aminopropyl)-6-(1H-imidazol-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 598058
• Molecular Formular: C15H25N5O
• Molecular Mass: 291.3919
• Monoisotopic Mass: 291.20591045
• SMILES: N1([C@H]2[C@H](CN(Cc3nc[nH]c3)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1c[nH]cn1
• InChI: InChI=1S/C15H25N5O/c16-5-1-6-20-14-4-7-19(10-13-8-17-11-18-13)9-12(14)2-3-15(20)21/h8,11-12,14H,1-7,9-10,16H2,(H,17,18)/t12-,14+/m0/s1
• InChIKey: DOSLGGPMRHYJLL-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908958
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.3387084
• LogD (pH = 7.4): -4.070658
• Log P: -1.3341143
• Molar Refractivity: 82.2109 cm^3
• Polarizability: 32.044727 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.89
• LOG S: -1.88
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 5