(3aS,6aR)-3-cyclopentyl-5-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 436159
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@@H]2N(C(=O)O[C@@H]2C1)C1CCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1C1CCCC1)CN(C2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C17H20N6O2/c24-17-22(12-6-4-5-7-12)14-10-21(11-15(14)25-17)16-18-19-20-23(16)13-8-2-1-3-9-13/h1-3,8-9,12,14-15H,4-7,10-11H2/t14-,15+/m0/s1
• InChIKey: LUOBBTCDGLFLLF-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-cyclopentyl-5-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-3-cyclopentyl-5-(1-phenyl-1,2,3,4-tetrazol-5-yl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-3-cyclopentyl-5-(1-phenyl-1H-tetrazol-5-yl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.79898
• LogD (pH = 7.4): 2.7989802
• Log P: 2.7989802
• Molar Refractivity: 92.6243 cm^3
• Polarizability: 34.953518 Å^3
• Polar Surface Area: 76.38 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: 1.61
• LOG S: -3.06
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3