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

• ChemBase ID: 688116
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)O[C@@H]2C1)Cc1ncccc1)N1CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1Cc1ccccn1)CN(C2)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C16H22N4O4S/c21-16-20(10-13-6-2-3-7-17-13)14-11-19(12-15(14)24-16)25(22,23)18-8-4-1-5-9-18/h2-3,6-7,14-15H,1,4-5,8-12H2/t14-,15+/m0/s1
• InChIKey: YRQZZJPEVWNEHI-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-(piperidine-1-sulfonyl)-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-(piperidine-1-sulfonyl)-3-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(1-piperidinylsulfonyl)-3-(2-pyridinylmethyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.03422618
• LogD (pH = 7.4): -0.016872825
• Log P: -0.016646693
• Molar Refractivity: 89.8202 cm^3
• Polarizability: 36.326237 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.84
• LOG S: -2.39
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 2