(4aS,8aR)-6-(2-aminoethyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 582465
• Molecular Formular: C15H25N5O
• Molecular Mass: 291.3919
• Monoisotopic Mass: 291.20591045
• SMILES: N1([C@H]2[C@H](CN(CC2)CCN)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: NCCN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C15H25N5O/c16-5-8-19-6-4-14-12(10-19)1-2-15(21)20(14)7-3-13-9-17-11-18-13/h9,11-12,14H,1-8,10,16H2,(H,17,18)/t12-,14+/m0/s1
• InChIKey: ILXJIIFLPMBWOY-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101926
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.2493973
• LogD (pH = 7.4): -3.359917
• Log P: -1.1570613
• Molar Refractivity: 82.0449 cm^3
• Polarizability: 32.046124 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: -0.45
• LOG S: -2.25
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 5