(3aS,6aR)-5-(1-benzothiophen-2-ylmethyl)-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 583905
• Molecular Formular: C20H19N3O2S
• Molecular Mass: 365.44876
• Monoisotopic Mass: 365.11979786
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1sc2c(c1)cccc2)Cc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1Cc1ccccn1)CN(C2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C20H19N3O2S/c24-20-23(10-15-6-3-4-8-21-15)17-12-22(13-18(17)25-20)11-16-9-14-5-1-2-7-19(14)26-16/h1-9,17-18H,10-13H2/t17-,18+/m0/s1
• InChIKey: ZVFJARPKRYLTGF-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-(1-benzothiophen-2-ylmethyl)-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-(1-benzothiophen-2-ylmethyl)-3-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(1-benzothien-2-ylmethyl)-3-(2-pyridinylmethyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4296993
• LogD (pH = 7.4): 2.9358926
• Log P: 3.1526937
• Molar Refractivity: 98.9747 cm^3
• Polarizability: 40.043175 Å^3
• Polar Surface Area: 45.67 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: 3.06
• LOG S: -2.19
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4