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

• ChemBase ID: 368852
• Molecular Formular: C21H19FN4O3
• Molecular Mass: 394.3989632
• Monoisotopic Mass: 394.14411871
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)c1[nH]c3c(c1)cc(cc3)F)C2)CCc1ncccc1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccccn1
• InChI: InChI=1S/C21H19FN4O3/c22-14-4-5-16-13(9-14)10-17(24-16)20(27)25-11-18-19(12-25)29-21(28)26(18)8-6-15-3-1-2-7-23-15/h1-5,7,9-10,18-19,24H,6,8,11-12H2/t18-,19+/m0/s1
• InChIKey: ABTWYVBDDMOCHB-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.395713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8553342
• LogD (pH = 7.4): 1.8987147
• Log P: 1.8993028
• Molar Refractivity: 102.0594 cm^3
• Polarizability: 40.08502 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.01
• LOG S: -2.08
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4