3-amino-N-[3-(cyclopentyloxy)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 835444
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: C(=O)(N1CC(CC1)N)Nc1cc(OC2CCCC2)ccc1
• Canonical SMILES: NC1CCN(C1)C(=O)Nc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C16H23N3O2/c17-12-8-9-19(11-12)16(20)18-13-4-3-7-15(10-13)21-14-5-1-2-6-14/h3-4,7,10,12,14H,1-2,5-6,8-9,11,17H2,(H,18,20)
• InChIKey: SMJGEIMNZGGCCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[3-(cyclopentyloxy)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-amino-N-[3-(cyclopentyloxy)phenyl]pyrrolidine-1-carboxamide
• Synonyms: 3-amino-N-[3-(cyclopentyloxy)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9945345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3018057
• LogD (pH = 7.4): -0.27041596
• Log P: 1.6730114
• Molar Refractivity: 82.7839 cm^3
• Polarizability: 31.820158 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.04
• LOG S: -3.05
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3