N-[(1R,3R)-3-aminocyclopentyl]-1-tert-butyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 616199
• Molecular Formular: C14H23N3O
• Molecular Mass: 249.35192
• Monoisotopic Mass: 249.18411237
• SMILES: c1(cn(cc1)C(C)(C)C)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C14H23N3O/c1-14(2,3)17-7-6-10(9-17)13(18)16-12-5-4-11(15)8-12/h6-7,9,11-12H,4-5,8,15H2,1-3H3,(H,16,18)/t11-,12-/m1/s1
• InChIKey: PXFWDBQGVAZQOW-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-1-tert-butyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-1-tert-butylpyrrole-3-carboxamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-1-tert-butyl-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.972866
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8253883
• LogD (pH = 7.4): -1.2762479
• Log P: 1.1933895
• Molar Refractivity: 73.1908 cm^3
• Polarizability: 28.160404 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.88
• LOG S: -1.77
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 3