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

• ChemBase ID: 841359
• Molecular Formular: C16H15ClN4O2
• Molecular Mass: 330.7689
• Monoisotopic Mass: 330.08835342
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1ncc(cc1)Cl)C2)Cc1ncccc1
• Canonical SMILES: Clc1ccc(nc1)N1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccccn1
• InChI: InChI=1S/C16H15ClN4O2/c17-11-4-5-15(19-7-11)20-9-13-14(10-20)23-16(22)21(13)8-12-3-1-2-6-18-12/h1-7,13-14H,8-10H2/t13-,14+/m0/s1
• InChIKey: OBSJFJDWGSAUEV-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2537894
• LogD (pH = 7.4): 2.2912178
• Log P: 2.2917063
• Molar Refractivity: 84.6978 cm^3
• Polarizability: 32.6795 Å^3
• Polar Surface Area: 58.56 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 1.52
• LOG S: -3.21
• Polar Surface Area: 58.56 Å^2