(2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 526867
• Molecular Formular: C27H31ClN4O
• Molecular Mass: 463.01424
• Monoisotopic Mass: 462.21863931
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c(ccc(c1)C)C)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1cc(C)ccc1C
• InChI: InChI=1S/C27H31ClN4O/c1-19-5-6-20(2)23(12-19)16-30-25-13-26(27(33)31-15-22-4-3-11-29-14-22)32(18-25)17-21-7-9-24(28)10-8-21/h3-12,14,25-26,30H,13,15-18H2,1-2H3,(H,31,33)/t25-,26-/m0/s1
• InChIKey: GZJWNKOCBQKJGS-UIOOFZCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(4-chlorobenzyl)-4-[(2,5-dimethylbenzyl)amino]-N-(3-pyridinylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.599909
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2351909
• LogD (pH = 7.4): 2.530316
• Log P: 4.467275
• Molar Refractivity: 134.396 cm^3
• Polarizability: 52.27385 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.78
• LOG S: -4.49
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8