(3aS,6aR)-5-(2-aminopyridine-4-carbonyl)-3-[2-(3-chlorophenyl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 840001
• Molecular Formular: C19H19ClN4O3
• Molecular Mass: 386.83216
• Monoisotopic Mass: 386.11456817
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)c1cc(ncc1)N)C2)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C19H19ClN4O3/c20-14-3-1-2-12(8-14)5-7-24-15-10-23(11-16(15)27-19(24)26)18(25)13-4-6-22-17(21)9-13/h1-4,6,8-9,15-16H,5,7,10-11H2,(H2,21,22)/t15-,16+/m0/s1
• InChIKey: ZIVWZGRRRYRALC-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-(2-aminopyridine-4-carbonyl)-3-[2-(3-chlorophenyl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-(2-aminopyridine-4-carbonyl)-3-[2-(3-chlorophenyl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(2-aminoisonicotinoyl)-3-[2-(3-chlorophenyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9578267
• LogD (pH = 7.4): 2.0758398
• Log P: 2.0775907
• Molar Refractivity: 101.2755 cm^3
• Polarizability: 38.26682 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -3.15
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 4