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

• ChemBase ID: 659775
• Molecular Formular: C20H19N3O3S
• Molecular Mass: 381.44816
• Monoisotopic Mass: 381.11471248
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1nc3c(s1)cccc3)C2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)O[C@H]2[C@@H]1CN(C2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H19N3O3S/c1-25-16-8-4-2-6-13(16)10-23-15-11-22(12-17(15)26-20(23)24)19-21-14-7-3-5-9-18(14)27-19/h2-9,15,17H,10-12H2,1H3/t15-,17+/m0/s1
• InChIKey: GCMMOINSABRRLX-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 40.353966 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.113536
• LogD (pH = 7.4): 4.1138773
• Log P: 4.1138816
• Molar Refractivity: 101.4227 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 3.62
• LOG S: -4.21