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

• ChemBase ID: 572040
• Molecular Formular: C17H24N4O4S
• Molecular Mass: 380.46186
• Monoisotopic Mass: 380.15182627
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)O[C@@H]2C1)CCc1ncccc1)N1CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCc1ccccn1)CN(C2)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C17H24N4O4S/c22-17-21(11-7-14-6-2-3-8-18-14)15-12-20(13-16(15)25-17)26(23,24)19-9-4-1-5-10-19/h2-3,6,8,15-16H,1,4-5,7,9-13H2/t15-,16+/m0/s1
• InChIKey: GKVYIYKFYINLEM-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.17639658
• LogD (pH = 7.4): 0.21978165
• Log P: 0.22036605
• Molar Refractivity: 94.5196 cm^3
• Polarizability: 38.15726 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.23
• LOG S: -2.87
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 3