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

• ChemBase ID: 534705
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c1(N2C[C@@H]3N(C(=O)O[C@@H]3C2)C2CCCC2)nc2c(o1)cccc2
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1C1CCCC1)CN(C2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C17H19N3O3/c21-17-20(11-5-1-2-6-11)13-9-19(10-15(13)23-17)16-18-12-7-3-4-8-14(12)22-16/h3-4,7-8,11,13,15H,1-2,5-6,9-10H2/t13-,15+/m0/s1
• InChIKey: ILYVHAKZTCRENK-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1081727
• LogD (pH = 7.4): 3.1081753
• Log P: 3.1081753
• Molar Refractivity: 82.3545 cm^3
• Polarizability: 33.096924 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -3.84
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 2