(3ar,6ar)-N-[3-(3-oxopiperazin-1-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 790958
• Molecular Formular: C14H25N5O2
• Molecular Mass: 295.3806
• Monoisotopic Mass: 295.20082507
• SMILES: [C@]12(C(=O)NCCCN3CC(=O)NCC3)[C@H](CNC1)CNC2
• Canonical SMILES: O=C1NCCN(C1)CCCNC(=O)[C@]12CNC[C@@H]2CNC1
• InChI: InChI=1S/C14H25N5O2/c20-12-8-19(5-3-17-12)4-1-2-18-13(21)14-9-15-6-11(14)7-16-10-14/h11,15-16H,1-10H2,(H,17,20)(H,18,21)/t11-,14-
• InChIKey: KPPKDLICTVRIRX-YEORSEQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3ar,6ar)-N-[3-(3-oxopiperazin-1-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3ar,6ar)-N-[3-(3-oxopiperazin-1-yl)propyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: cis-N-[3-(3-oxopiperazin-1-yl)propyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.947288
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -10.010093
• LogD (pH = 7.4): -7.358991
• Log P: -3.1005297
• Molar Refractivity: 79.5062 cm^3
• Polarizability: 31.348473 Å^3
• Polar Surface Area: 85.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.19
• LOG S: -2.83
• Polar Surface Area: 85.5 Å^2
• Rotatable Bonds: 5