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

• ChemBase ID: 523407
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1([C@H]2[C@H](CN(Cc3nc4c([nH]3)cccc4)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H28N4O2/c25-12-4-3-10-24-18-9-11-23(13-15(18)7-8-20(24)26)14-19-21-16-5-1-2-6-17(16)22-19/h1-2,5-6,15,18,25H,3-4,7-14H2,(H,21,22)/t15-,18+/m0/s1
• InChIKey: WRTHJPXVPHYUNK-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480454
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2698737
• LogD (pH = 7.4): 0.35031193
• Log P: 0.68655294
• Molar Refractivity: 101.0029 cm^3
• Polarizability: 40.481514 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -3.25
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 6