1-[(4aS,8aS)-4a-hydroxy-7-(1H-imidazol-2-ylmethyl)-decahydro-2,7-naphthyridin-2-yl]-2-methoxy-2-methylpropan-1-one

• ChemBase ID: 487166
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: N1(C(=O)C(OC)(C)C)C[C@H]2[C@@](CC1)(CCN(C2)Cc1ncc[nH]1)O
• Canonical SMILES: COC(C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)Cc1ncc[nH]1)O)(C)C
• InChI: InChI=1S/C17H28N4O3/c1-16(2,24-3)15(22)21-9-5-17(23)4-8-20(10-13(17)11-21)12-14-18-6-7-19-14/h6-7,13,23H,4-5,8-12H2,1-3H3,(H,18,19)/t13-,17-/m0/s1
• InChIKey: OMGXRKNZJIBZAY-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,8aS)-4a-hydroxy-7-(1H-imidazol-2-ylmethyl)-decahydro-2,7-naphthyridin-2-yl]-2-methoxy-2-methylpropan-1-one
• IUPAC Traditional name: 1-[(4aS,8aS)-4a-hydroxy-7-(1H-imidazol-2-ylmethyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxy-2-methylpropan-1-one
• Synonyms: (4aS*,8aS*)-2-(1H-imidazol-2-ylmethyl)-7-(2-methoxy-2-methylpropanoyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.611173
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1368372
• LogD (pH = 7.4): -1.0355206
• Log P: -0.9336243
• Molar Refractivity: 91.0357 cm^3
• Polarizability: 35.540432 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.73
• LOG S: -2.34
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 4