(3aS,6aR)-5-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 370987
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1c(Cn2nccc2)cccc1)Cc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1Cc1ccccn1)CN(C2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C22H23N5O2/c28-22-27(14-19-8-3-4-9-23-19)20-15-25(16-21(20)29-22)12-17-6-1-2-7-18(17)13-26-11-5-10-24-26/h1-11,20-21H,12-16H2/t20-,21+/m0/s1
• InChIKey: YNHBDSSACCSDQY-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-[2-(1H-pyrazol-1-ylmethyl)benzyl]-3-(2-pyridinylmethyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.81942743
• LogD (pH = 7.4): 2.163167
• Log P: 2.2965627
• Molar Refractivity: 119.3665 cm^3
• Polarizability: 42.041245 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.86
• LOG S: -1.32
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6