(4aR,8aR)-2-(5-methyl-1,2-oxazole-3-carbonyl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 562891
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(C(=O)N2CCCC2)C3)O)noc(c1)C
• Canonical SMILES: O=C(N1CCCC1)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1noc(c1)C)O
• InChI: InChI=1S/C18H26N4O4/c1-13-10-15(19-26-13)16(23)21-8-4-18(25)5-9-22(12-14(18)11-21)17(24)20-6-2-3-7-20/h10,14,25H,2-9,11-12H2,1H3/t14-,18-/m1/s1
• InChIKey: BTZOPXVBUGMCKH-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-(5-methyl-1,2-oxazole-3-carbonyl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-(5-methyl-1,2-oxazole-3-carbonyl)-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-[(5-methylisoxazol-3-yl)carbonyl]-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.386755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.88957316
• LogD (pH = 7.4): -0.8895726
• Log P: -0.88957256
• Molar Refractivity: 95.6532 cm^3
• Polarizability: 35.757935 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 1

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.01
• LOG S: -2.29
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 1