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

• ChemBase ID: 506142
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(Cc1c[nH]c3c1cccc3)C2)CCc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCc1ccccn1)CN(C2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H22N4O2/c26-21-25(10-8-16-5-3-4-9-22-16)19-13-24(14-20(19)27-21)12-15-11-23-18-7-2-1-6-17(15)18/h1-7,9,11,19-20,23H,8,10,12-14H2/t19-,20+/m0/s1
• InChIKey: ISRXHZNCCVGRPH-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.973093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4766347
• LogD (pH = 7.4): 2.1372654
• Log P: 2.480004
• Molar Refractivity: 101.6364 cm^3
• Polarizability: 40.931152 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -3.64
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5