(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 842303
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cnccc2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)Cc1cccnc1
• InChI: InChI=1S/C19H25N5O/c25-19-4-3-16-13-23(12-15-2-1-7-20-10-15)8-6-18(16)24(19)9-5-17-11-21-14-22-17/h1-2,7,10-11,14,16,18H,3-6,8-9,12-13H2,(H,21,22)/t16-,18+/m0/s1
• InChIKey: LGKXQFFXSDKZJC-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4869812
• LogD (pH = 7.4): -0.992452
• Log P: 0.14672318
• Molar Refractivity: 96.5508 cm^3
• Polarizability: 37.36803 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.17
• LOG S: -1.83
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5