(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(cyclohexylmethyl)amino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 515329
• Molecular Formular: C22H34ClN3O2
• Molecular Mass: 407.97726
• Monoisotopic Mass: 407.23395502
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCC1CCCCC1)Cc1c(Cl)cccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCC1CCCCC1
• InChI: InChI=1S/C22H34ClN3O2/c1-28-12-11-24-22(27)21-13-19(25-14-17-7-3-2-4-8-17)16-26(21)15-18-9-5-6-10-20(18)23/h5-6,9-10,17,19,21,25H,2-4,7-8,11-16H2,1H3,(H,24,27)/t19-,21-/m0/s1
• InChIKey: CTIPDQICHNJAAY-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(cyclohexylmethyl)amino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(cyclohexylmethyl)amino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(2-chlorobenzyl)-4-[(cyclohexylmethyl)amino]-N-(2-methoxyethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.924716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.035172563
• LogD (pH = 7.4): 0.5659454
• Log P: 3.2764666
• Molar Refractivity: 114.0338 cm^3
• Polarizability: 45.152077 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.47
• LOG S: -3.12
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8