(3aS,6aR)-3-cyclopentyl-5-(6-phenylpyridazin-3-yl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 793589
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)c1nnc(cc1)c1ccccc1)C1CCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1C1CCCC1)CN(C2)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c25-20-24(15-8-4-5-9-15)17-12-23(13-18(17)26-20)19-11-10-16(21-22-19)14-6-2-1-3-7-14/h1-3,6-7,10-11,15,17-18H,4-5,8-9,12-13H2/t17-,18+/m0/s1
• InChIKey: RBRNHVQBOHRBQO-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-cyclopentyl-5-(6-phenylpyridazin-3-yl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-3-cyclopentyl-5-(6-phenylpyridazin-3-yl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-3-cyclopentyl-5-(6-phenylpyridazin-3-yl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5038311
• LogD (pH = 7.4): 3.5073516
• Log P: 3.5073967
• Molar Refractivity: 99.0002 cm^3
• Polarizability: 38.758083 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.16
• LOG S: -3.6
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3