(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2,5-dimethylphenyl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 534689
• Molecular Formular: C27H29N5OS
• Molecular Mass: 471.61706
• Monoisotopic Mass: 471.20928157
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(Cc2c(ccc(c2)C)C)C1)C(=O)NCc1cnccc1
• Canonical SMILES: Cc1ccc(c(c1)CN1C[C@@H](C[C@H]1C(=O)NCc1cccnc1)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C27H29N5OS/c1-18-9-10-19(2)21(12-18)16-32-17-22(34-27-30-23-7-3-4-8-24(23)31-27)13-25(32)26(33)29-15-20-6-5-11-28-14-20/h3-12,14,22,25H,13,15-17H2,1-2H3,(H,29,33)(H,30,31)/t22-,25+/m1/s1
• InChIKey: ARYJGSMRVDNYOY-RDGATRHJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2,5-dimethylphenyl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2,5-dimethylphenyl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(1H-benzimidazol-2-ylthio)-1-(2,5-dimethylbenzyl)-N-(3-pyridinylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.436344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.194526
• LogD (pH = 7.4): 3.9975533
• Log P: 4.6180973
• Molar Refractivity: 137.6613 cm^3
• Polarizability: 54.456413 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.69
• LOG S: -5.95
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7