(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-({[4-(propan-2-yl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase ID: 446646
• Molecular Formular: C25H34ClN3O2
• Molecular Mass: 444.00936
• Monoisotopic Mass: 443.23395502
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1ccc(cc1)C(C)C)Cc1c(Cl)cccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1Cl)NCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H34ClN3O2/c1-18(2)20-10-8-19(9-11-20)15-28-22-14-24(25(30)27-12-13-31-3)29(17-22)16-21-6-4-5-7-23(21)26/h4-11,18,22,24,28H,12-17H2,1-3H3,(H,27,30)/t22-,24+/m1/s1
• InChIKey: LZIHNVMTDLPJJO-VWNXMTODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-({[4-(propan-2-yl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(2-chlorophenyl)methyl]-4-{[(4-isopropylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(2-chlorobenzyl)-4-[(4-isopropylbenzyl)amino]-N-(2-methoxyethyl)-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2
• Log P: 5.17
• LOG S: -4.15
• Polar Surface Area: 53.6 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.854477
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.98341334
• LogD (pH = 7.4): 2.2510715
• Log P: 4.1316657
• Molar Refractivity: 127.0922 cm^3
• Polarizability: 49.871025 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 10