cyclopentyl 4-{[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]amino}benzoate

• ChemBase ID: 527831
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: C(=O)(N1C(c2ncccc2)CCC1)Nc1ccc(C(=O)OC2CCCC2)cc1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Nc1ccc(cc1)C(=O)OC1CCCC1
• InChI: InChI=1S/C22H25N3O3/c26-21(28-18-6-1-2-7-18)16-10-12-17(13-11-16)24-22(27)25-15-5-9-20(25)19-8-3-4-14-23-19/h3-4,8,10-14,18,20H,1-2,5-7,9,15H2,(H,24,27)
• InChIKey: WGSPIOZCOVZVCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentyl 4-{[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]amino}benzoate
• IUPAC Traditional name: cyclopentyl 4-[2-(pyridin-2-yl)pyrrolidine-1-carbonylamino]benzoate
• Synonyms: cyclopentyl 4-{[(2-pyridin-2-ylpyrrolidin-1-yl)carbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.591442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8747377
• LogD (pH = 7.4): 3.888783
• Log P: 3.888968
• Molar Refractivity: 107.0494 cm^3
• Polarizability: 40.890923 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -2.95
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5