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

• ChemBase ID: 524890
• Molecular Formular: C14H23N5O
• Molecular Mass: 277.36532
• Monoisotopic Mass: 277.19026038
• SMILES: N1([C@H]2[C@H](CN(Cc3nc[nH]c3)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1c[nH]cn1
• InChI: InChI=1S/C14H23N5O/c15-4-6-19-13-3-5-18(9-12-7-16-10-17-12)8-11(13)1-2-14(19)20/h7,10-11,13H,1-6,8-9,15H2,(H,16,17)/t11-,13+/m0/s1
• InChIKey: IIWLJTLCZPBVAO-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908722
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.3303432
• LogD (pH = 7.4): -3.5866697
• Log P: -1.3940741
• Molar Refractivity: 77.3455 cm^3
• Polarizability: 30.205347 Å^3
• Polar Surface Area: 78.25 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: -1.59
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 4