1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 678416
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)C(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H27N5O3/c24-15-8-13-10-23(11-14(13)9-16(15)25)17(26)12-21-4-6-22(7-5-21)18-19-2-1-3-20-18/h1-3,13-16,24-25H,4-12H2/t13-,14+,15-,16-/m0/s1
• InChIKey: IFSFXLCXPDATLF-FZKCQIBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-{[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7638446
• LogD (pH = 7.4): -1.1178044
• Log P: -1.0983899
• Molar Refractivity: 97.7622 cm^3
• Polarizability: 37.29813 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.04
• LOG S: -3.18
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 3