1-[(3aR,6aR)-2-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-2,5-dihydro-1H-pyrrole

• ChemBase ID: 706184
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: [C@]12(C(=O)N3CC=CC3)CN(C[C@H]1CNC2)C1CCCC1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)C1CCCC1)N1CC=CC1
• InChI: InChI=1S/C16H25N3O/c20-15(18-7-3-4-8-18)16-11-17-9-13(16)10-19(12-16)14-5-1-2-6-14/h3-4,13-14,17H,1-2,5-12H2/t13-,16-/m1/s1
• InChIKey: PTHWQRINYISQMI-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,6aR)-2-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-2,5-dihydro-1H-pyrrole
• IUPAC Traditional name: 1-[(3aR,6aR)-2-cyclopentyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-2,5-dihydropyrrole
• Synonyms: (3aR*,6aR*)-2-cyclopentyl-3a-(2,5-dihydro-1H-pyrrol-1-ylcarbonyl)octahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.0353456
• LogD (pH = 7.4): -4.392921
• Log P: 0.41479078
• Molar Refractivity: 80.7414 cm^3
• Polarizability: 31.30359 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.23
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2