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

• ChemBase ID: 501987
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: N1(C(=O)c2c(cco2)C)C[C@@H]2N(C(=O)O[C@@H]2C1)CCc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCc1ccccn1)CN(C2)C(=O)c1occc1C
• InChI: InChI=1S/C18H19N3O4/c1-12-6-9-24-16(12)17(22)20-10-14-15(11-20)25-18(23)21(14)8-5-13-4-2-3-7-19-13/h2-4,6-7,9,14-15H,5,8,10-11H2,1H3/t14-,15+/m0/s1
• InChIKey: PSVHZFRTUGOASG-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-(3-methylfuran-2-carbonyl)-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-(3-methylfuran-2-carbonyl)-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(3-methyl-2-furoyl)-3-(2-pyridin-2-ylethyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2675372
• LogD (pH = 7.4): 1.3109214
• Log P: 1.3115058
• Molar Refractivity: 88.3111 cm^3
• Polarizability: 33.899597 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.73
• LOG S: -1.01
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 4