2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-4-chloro-1-methyl-1H-pyrrole

• ChemBase ID: 495971
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)CNC3)n(cc(c1)Cl)C
• Canonical SMILES: O=C(c1cc(cn1C)Cl)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C12H16ClN3O/c1-15-7-10(13)2-11(15)12(17)16-5-8-3-14-4-9(8)6-16/h2,7-9,14H,3-6H2,1H3/t8-,9+
• InChIKey: XJHSCUIVFIBPOH-DTORHVGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-4-chloro-1-methyl-1H-pyrrole
• IUPAC Traditional name: 2-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-4-chloro-1-methylpyrrole
• Synonyms: (3aR*,6aS*)-2-[(4-chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]octahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9517756
• LogD (pH = 7.4): -2.8401089
• Log P: 0.28861922
• Molar Refractivity: 67.5824 cm^3
• Polarizability: 25.664959 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: -0.58
• LOG S: -1.87
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 1