(3aS,6aR)-N,N-dimethyl-2-oxo-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-sulfonamide

• ChemBase ID: 325180
• Molecular Formular: C14H20N4O4S
• Molecular Mass: 340.398
• Monoisotopic Mass: 340.12052614
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)O[C@@H]2C1)CCc1ncccc1)N(C)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCc1ccccn1)CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H20N4O4S/c1-16(2)23(20,21)17-9-12-13(10-17)22-14(19)18(12)8-6-11-5-3-4-7-15-11/h3-5,7,12-13H,6,8-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: UIYIXCIPHUIKQN-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-N,N-dimethyl-2-oxo-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-sulfonamide
• IUPAC Traditional name: (3aS,6aR)-N,N-dimethyl-2-oxo-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide
• Synonyms: (3aS*,6aR*)-N,N-dimethyl-2-oxo-3-[2-(2-pyridinyl)ethyl]hexahydro-5H-pyrrolo[3,4-d][1,3]oxazole-5-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.67397004
• LogD (pH = 7.4): -0.6305845
• Log P: -0.6300001
• Molar Refractivity: 82.3776 cm^3
• Polarizability: 33.38346 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: 0.16
• LOG S: -1.88
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 3