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

• ChemBase ID: 649327
• Molecular Formular: C20H17N3O4
• Molecular Mass: 363.36668
• Monoisotopic Mass: 363.12190604
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)c1oc3c(c1)cccc3)C2)Cc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1Cc1ccccn1)CN(C2)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C20H17N3O4/c24-19(17-9-13-5-1-2-7-16(13)26-17)22-11-15-18(12-22)27-20(25)23(15)10-14-6-3-4-8-21-14/h1-9,15,18H,10-12H2/t15-,18+/m0/s1
• InChIKey: QQDQYMJQIDANOW-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5623709
• LogD (pH = 7.4): 1.5797235
• Log P: 1.5799496
• Molar Refractivity: 94.8982 cm^3
• Polarizability: 37.74568 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.07
• LOG S: -1.92
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 3