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

• ChemBase ID: 623578
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: N1([C@H]2[C@H](CN(C(=O)CN)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: NCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C15H23N5O2/c16-7-15(22)19-5-4-13-11(9-19)1-2-14(21)20(13)6-3-12-8-17-10-18-12/h8,10-11,13H,1-7,9,16H2,(H,17,18)/t11-,13+/m0/s1
• InChIKey: FYNLXVDFVLKYKW-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.10182
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.334256
• LogD (pH = 7.4): -2.913159
• Log P: -2.057313
• Molar Refractivity: 81.726 cm^3
• Polarizability: 31.759888 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.1
• LOG S: -1.8
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 4