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

• ChemBase ID: 491485
• Molecular Formular: C15H20N4O4S
• Molecular Mass: 352.4087
• Monoisotopic Mass: 352.12052614
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)O[C@@H]2C1)Cc1ncccc1)N1CCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1Cc1ccccn1)CN(C2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H20N4O4S/c20-15-19(9-12-5-1-2-6-16-12)13-10-18(11-14(13)23-15)24(21,22)17-7-3-4-8-17/h1-2,5-6,13-14H,3-4,7-11H2/t13-,14+/m0/s1
• InChIKey: LXFIAWMZOVWFPQ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.0
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 2
• H Acceptors: 7
• H Donor: 0
• Log P: 0.28

JChem

• Molar Refractivity: 85.2192 cm^3
• Polarizability: 34.49824 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.47879484
• LogD (pH = 7.4): -0.4614415
• Log P: -0.46121535