1-[(4aR,8aR)-4a-hydroxy-7-(3-methylpyrazin-2-yl)-decahydro-2,7-naphthyridin-2-yl]-2-(dimethylamino)ethan-1-one

• ChemBase ID: 863582
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: N1(c2nccnc2C)C[C@H]2[C@@](CC1)(CCN(C(=O)CN(C)C)C2)O
• Canonical SMILES: CN(CC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)c1nccnc1C)O)C
• InChI: InChI=1S/C17H27N5O2/c1-13-16(19-7-6-18-13)22-9-5-17(24)4-8-21(10-14(17)11-22)15(23)12-20(2)3/h6-7,14,24H,4-5,8-12H2,1-3H3/t14-,17-/m0/s1
• InChIKey: JEZUZYRYFWMCSZ-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-4a-hydroxy-7-(3-methylpyrazin-2-yl)-decahydro-2,7-naphthyridin-2-yl]-2-(dimethylamino)ethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-4a-hydroxy-7-(3-methylpyrazin-2-yl)-hexahydro-1H-2,7-naphthyridin-2-yl]-2-(dimethylamino)ethanone
• Synonyms: (4aR*,8aR*)-2-(N,N-dimethylglycyl)-7-(3-methylpyrazin-2-yl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.387047
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.3576615
• LogD (pH = 7.4): -1.7205619
• Log P: -1.367101
• Molar Refractivity: 92.9994 cm^3
• Polarizability: 35.456387 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.01
• LOG S: -2.93
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 3