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

• ChemBase ID: 739447
• Molecular Formular: C15H19ClN2O2S
• Molecular Mass: 326.84156
• Monoisotopic Mass: 326.08557654
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1sc(cc1)Cl)C1CCCC1
• Canonical SMILES: Clc1ccc(s1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)C1CCCC1
• InChI: InChI=1S/C15H19ClN2O2S/c16-14-6-5-11(21-14)7-17-8-12-13(9-17)20-15(19)18(12)10-3-1-2-4-10/h5-6,10,12-13H,1-4,7-9H2/t12-,13+/m0/s1
• InChIKey: KYCYSUKOKPGYDZ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.859788
• LogD (pH = 7.4): 3.5700448
• Log P: 3.5935807
• Molar Refractivity: 81.1848 cm^3
• Polarizability: 32.463856 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.6
• LOG S: -1.71
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3