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

• ChemBase ID: 437413
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)CCCn1nc(cc1C)C)C1CCCC1
• Canonical SMILES: Cc1cc(n(n1)CCCN1C[C@@H]2[C@H](C1)N(C(=O)O2)C1CCCC1)C
• InChI: InChI=1S/C18H28N4O2/c1-13-10-14(2)21(19-13)9-5-8-20-11-16-17(12-20)24-18(23)22(16)15-6-3-4-7-15/h10,15-17H,3-9,11-12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: ZZADATSHPQXGLX-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.24233939
• LogD (pH = 7.4): 1.419173
• Log P: 1.8066578
• Molar Refractivity: 103.3166 cm^3
• Polarizability: 35.774246 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.5
• LOG S: -3.03
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5