(2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(4-methoxyphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 529073
• Molecular Formular: C26H29ClN4O2
• Molecular Mass: 464.98706
• Monoisotopic Mass: 464.19790387
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccc(cc1)OC)Cc1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)CN[C@H]1C[C@H](N(C1)Cc1ccccc1Cl)C(=O)NCc1cccnc1
• InChI: InChI=1S/C26H29ClN4O2/c1-33-23-10-8-19(9-11-23)15-29-22-13-25(26(32)30-16-20-5-4-12-28-14-20)31(18-22)17-21-6-2-3-7-24(21)27/h2-12,14,22,25,29H,13,15-18H2,1H3,(H,30,32)/t22-,25-/m0/s1
• InChIKey: VPRTYSFUIMPRDU-DHLKQENFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(4-methoxyphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(4-methoxyphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(2-chlorobenzyl)-4-[(4-methoxybenzyl)amino]-N-(3-pyridinylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.486348
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.09147592
• LogD (pH = 7.4): 1.5111333
• Log P: 3.2827613
• Molar Refractivity: 130.7768 cm^3
• Polarizability: 51.257965 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.75
• LOG S: -3.53
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 8