4-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-N,N-diethylaniline

• ChemBase ID: 759819
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: N1(C(=O)c2ccc(N(CC)CC)cc2)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)N1CC[C@@H]2[C@H]1CNC2)CC
• InChI: InChI=1S/C17H25N3O/c1-3-19(4-2)15-7-5-13(6-8-15)17(21)20-10-9-14-11-18-12-16(14)20/h5-8,14,16,18H,3-4,9-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: NPEQGQJEIVHESU-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-N,N-diethylaniline
• IUPAC Traditional name: 4-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-N,N-diethylaniline
• Synonyms: N,N-diethyl-4-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5788198
• LogD (pH = 7.4): -1.1661595
• Log P: 1.6824871
• Molar Refractivity: 86.8314 cm^3
• Polarizability: 32.78316 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.49
• LOG S: -2.57
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4