(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(3-hydroxyphenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 779658
• Molecular Formular: C22H26N4O2S
• Molecular Mass: 410.53244
• Monoisotopic Mass: 410.17764709
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1cc(O)ccc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)O)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H26N4O2S/c1-14(2)23-21(28)20-11-17(13-26(20)12-15-6-5-7-16(27)10-15)29-22-24-18-8-3-4-9-19(18)25-22/h3-10,14,17,20,27H,11-13H2,1-2H3,(H,23,28)(H,24,25)/t17-,20+/m1/s1
• InChIKey: BSJXSQUXQJYHLW-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(3-hydroxyphenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(3-hydroxyphenyl)methyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(1H-benzimidazol-2-ylthio)-1-(3-hydroxybenzyl)-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.380026
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8437295
• LogD (pH = 7.4): 3.3373308
• Log P: 3.5542717
• Molar Refractivity: 116.2715 cm^3
• Polarizability: 46.496494 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.53
• LOG S: -4.21
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 5