(3aS,6aS)-1-(3,5-dichloro-4-methylbenzoyl)-octahydropyrrolo[2,3-c]pyrrole

• ChemBase ID: 648560
• Molecular Formular: C14H16Cl2N2O
• Molecular Mass: 299.19564
• Monoisotopic Mass: 298.0639685
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C14H16Cl2N2O/c1-8-11(15)4-10(5-12(8)16)14(19)18-3-2-9-6-17-7-13(9)18/h4-5,9,13,17H,2-3,6-7H2,1H3/t9-,13+/m0/s1
• InChIKey: ZIIDOOIEEFMYEX-TVQRCGJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-(3,5-dichloro-4-methylbenzoyl)-octahydropyrrolo[2,3-c]pyrrole
• IUPAC Traditional name: (3aS,6aS)-1-(3,5-dichloro-4-methylbenzoyl)-hexahydro-2H-pyrrolo[2,3-c]pyrrole
• Synonyms: (3aS*,6aS*)-1-(3,5-dichloro-4-methylbenzoyl)octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6516816
• LogD (pH = 7.4): -0.26595417
• Log P: 2.582338
• Molar Refractivity: 77.5564 cm^3
• Polarizability: 29.81992 Å^3
• Polar Surface Area: 32.34 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: 2.07
• LOG S: -3.15
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1