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

• ChemBase ID: 822169
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1c(cc2c(c1)CCC2)OC)Cc1ncccc1
• Canonical SMILES: COc1cc2CCCc2cc1CN1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccccn1
• InChI: InChI=1S/C22H25N3O3/c1-27-20-10-16-6-4-5-15(16)9-17(20)11-24-13-19-21(14-24)28-22(26)25(19)12-18-7-2-3-8-23-18/h2-3,7-10,19,21H,4-6,11-14H2,1H3/t19-,21+/m0/s1
• InChIKey: BRWKXOJNXJDWDB-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-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): 1.9356961
• LogD (pH = 7.4): 2.941653
• Log P: 2.9942436
• Molar Refractivity: 105.1949 cm^3
• Polarizability: 41.037853 Å^3
• Polar Surface Area: 54.9 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: 2.96
• LOG S: -2.5
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 4