(4aR,8aR)-2-cyclobutanecarbonyl-7-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 571399
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: c1(n(cnn1)C)CN1C[C@H]2[C@](CCN(C(=O)C3CCC3)C2)(CC1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1nncn1C)O)C1CCC1
• InChI: InChI=1S/C17H27N5O2/c1-20-12-18-19-15(20)11-21-7-5-17(24)6-8-22(10-14(17)9-21)16(23)13-3-2-4-13/h12-14,24H,2-11H2,1H3/t14-,17-/m1/s1
• InChIKey: WTASOMQDZWWFLP-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(4-methyl-1,2,4-triazol-3-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388572
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3361115
• LogD (pH = 7.4): -1.327779
• Log P: -1.2734436
• Molar Refractivity: 92.4882 cm^3
• Polarizability: 35.004974 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.58
• LOG S: -2.45
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 3