2-{1-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]piperidin-4-yl}-1,3-benzoxazole

• ChemBase ID: 754853
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: [C@]12(C(=O)N3CCC(c4nc5c(o4)cccc5)CC3)[C@@H](CNC2)CNC1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)N1CCC(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H24N4O2/c24-18(19-11-20-9-14(19)10-21-12-19)23-7-5-13(6-8-23)17-22-15-3-1-2-4-16(15)25-17/h1-4,13-14,20-21H,5-12H2/t14-,19-
• InChIKey: VGYLJSZBQPOVIC-QUWSVYMGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]piperidin-4-yl}-1,3-benzoxazole
• IUPAC Traditional name: 2-{1-[(3ar,6ar)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carbonyl]piperidin-4-yl}-1,3-benzoxazole
• Synonyms: 2-[1-(cis-hexahydropyrrolo[3,4-c]pyrrol-3a(1H)-ylcarbonyl)piperidin-4-yl]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.0034437
• LogD (pH = 7.4): -4.165578
• Log P: 0.06073673
• Molar Refractivity: 93.5859 cm^3
• Polarizability: 37.998283 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.02
• LOG S: -3.41
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 2