5-{[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-2-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 604104
• Molecular Formular: C17H26N6O4
• Molecular Mass: 378.42614
• Monoisotopic Mass: 378.20155334
• SMILES: c1(nc(on1)CN1C[C@H]2[C@](CCN(C(=O)N3CCCC3)C2)(CC1)O)C(=O)N
• Canonical SMILES: O=C(N1CCCC1)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1onc(n1)C(=O)N)O
• InChI: InChI=1S/C17H26N6O4/c18-14(24)15-19-13(27-20-15)11-21-7-3-17(26)4-8-23(10-12(17)9-21)16(25)22-5-1-2-6-22/h12,26H,1-11H2,(H2,18,24)/t12-,17-/m1/s1
• InChIKey: CEXURGRMMZRSLR-SJKOYZFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.180701
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4614084
• LogD (pH = 7.4): -1.7730156
• Log P: -1.7509574
• Molar Refractivity: 97.7868 cm^3
• Polarizability: 36.540215 Å^3
• Polar Surface Area: 129.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.05
• LOG S: -2.37
• Polar Surface Area: 129.03 Å^2
• Rotatable Bonds: 3