1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-3-(5-amino-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase ID: 627440
• Molecular Formular: C13H21N5O3
• Molecular Mass: 295.33754
• Monoisotopic Mass: 295.16443956
• SMILES: n1c([nH]nc1CCC(=O)N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)N
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C13H21N5O3/c14-13-15-11(16-17-13)1-2-12(21)18-5-7-3-9(19)10(20)4-8(7)6-18/h7-10,19-20H,1-6H2,(H3,14,15,16,17)/t7-,8+,9-,10-/m0/s1
• InChIKey: PFDUFCNPMIZMCQ-JXUBOQSCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-3-(5-amino-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-3-(5-amino-1H-1,2,4-triazol-3-yl)propan-1-one
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454673
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.3888909
• LogD (pH = 7.4): -1.3927749
• Log P: -1.3567363
• Molar Refractivity: 77.1415 cm^3
• Polarizability: 28.756145 Å^3
• Polar Surface Area: 128.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -2.08
• LOG S: -0.89
• Polar Surface Area: 128.36 Å^2
• Rotatable Bonds: 3