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

• ChemBase ID: 613642
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2nc(ccc2)C)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)Cc1cccc(n1)C
• InChI: InChI=1S/C20H27N5O/c1-15-3-2-4-18(23-15)13-24-9-8-19-16(12-24)5-6-20(26)25(19)10-7-17-11-21-14-22-17/h2-4,11,14,16,19H,5-10,12-13H2,1H3,(H,21,22)/t16-,19+/m0/s1
• InChIKey: AIEHACCSCLSKDX-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6977115
• LogD (pH = 7.4): -0.23232338
• Log P: 0.35956523
• Molar Refractivity: 100.6201 cm^3
• Polarizability: 39.13373 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: 0.63
• LOG S: -1.01
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5