(2S)-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-(piperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 326033
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1([C@H](C(=O)N[C@H]2[C@H](OCc3ccccc3)CCC2)CCC1)C1CCNCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C1CCNCC1)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C22H33N3O2/c26-22(20-9-5-15-25(20)18-11-13-23-14-12-18)24-19-8-4-10-21(19)27-16-17-6-2-1-3-7-17/h1-3,6-7,18-21,23H,4-5,8-16H2,(H,24,26)/t19-,20+,21-/m1/s1
• InChIKey: PMAIXGBJHGKQDB-QHAWAJNXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• Synonyms: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-piperidin-4-yl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.332477
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5625832
• LogD (pH = 7.4): -0.8028437
• Log P: 1.9937961
• Molar Refractivity: 107.3728 cm^3
• Polarizability: 42.559975 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.92
• LOG S: -3.55
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6