N-[(1R,3R)-3-aminocyclopentyl]-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 552509
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: [nH]1c(C(=O)N[C@H]2C[C@H](N)CC2)ccc1c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1ccc([nH]1)c1ccccc1
• InChI: InChI=1S/C16H19N3O/c17-12-6-7-13(10-12)18-16(20)15-9-8-14(19-15)11-4-2-1-3-5-11/h1-5,8-9,12-13,19H,6-7,10,17H2,(H,18,20)/t12-,13-/m1/s1
• InChIKey: PGRNGUALIPLMPW-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-5-phenyl-1H-pyrrole-2-carboxamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-5-phenyl-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.526946
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.6157964
• LogD (pH = 7.4): -1.0666591
• Log P: 1.4029814
• Molar Refractivity: 79.3797 cm^3
• Polarizability: 31.848473 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.01
• LOG S: -2.88
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 3