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

• ChemBase ID: 341619
• Molecular Formular: C22H26N4O3S
• Molecular Mass: 426.53184
• Monoisotopic Mass: 426.17256171
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(Cc2c(O)cccc2)C1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1O)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H26N4O3S/c1-29-11-10-23-21(28)19-12-16(14-26(19)13-15-6-2-5-9-20(15)27)30-22-24-17-7-3-4-8-18(17)25-22/h2-9,16,19,27H,10-14H2,1H3,(H,23,28)(H,24,25)/t16-,19+/m1/s1
• InChIKey: OLKUXYKSXKSESJ-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.898522
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.23602541
• LogD (pH = 7.4): 1.971656
• Log P: 2.296601
• Molar Refractivity: 118.1476 cm^3
• Polarizability: 47.17895 Å^3
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.98
• LOG S: -3.93
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 7