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

• ChemBase ID: 660255
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)c1cc3c(OCC3)cc1)C2)Cc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1Cc1ccccn1)CN(C2)C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C20H19N3O4/c24-19(14-4-5-17-13(9-14)6-8-26-17)22-11-16-18(12-22)27-20(25)23(16)10-15-3-1-2-7-21-15/h1-5,7,9,16,18H,6,8,10-12H2/t16-,18+/m0/s1
• InChIKey: FZVGCMMOQLBLLB-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3654635
• LogD (pH = 7.4): 1.3828162
• Log P: 1.3830423
• Molar Refractivity: 95.9524 cm^3
• Polarizability: 36.944237 Å^3
• Polar Surface Area: 71.97 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: 0.52
• LOG S: -1.01
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 3