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

• ChemBase ID: 560159
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1c(cc2c(c1)CCC2)OC)C1CCCC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1C[C@@H]2[C@H](C1)N(C(=O)O2)C1CCCC1
• InChI: InChI=1S/C21H28N2O3/c1-25-19-10-15-6-4-5-14(15)9-16(19)11-22-12-18-20(13-22)26-21(24)23(18)17-7-2-3-8-17/h9-10,17-18,20H,2-8,11-13H2,1H3/t18-,20+/m0/s1
• InChIKey: OBARQCJHWCDRRA-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.520073
• LogD (pH = 7.4): 3.6787682
• Log P: 3.760673
• Molar Refractivity: 99.6746 cm^3
• Polarizability: 38.98209 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.13
• LOG S: -3.1
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3