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

• ChemBase ID: 340408
• Molecular Formular: C23H28N4O2S
• Molecular Mass: 424.55902
• Monoisotopic Mass: 424.19329716
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(Cc2c(OC)cccc2)C1)C(=O)NC(C)C
• Canonical SMILES: COc1ccccc1CN1C[C@@H](C[C@H]1C(=O)NC(C)C)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H28N4O2S/c1-15(2)24-22(28)20-12-17(30-23-25-18-9-5-6-10-19(18)26-23)14-27(20)13-16-8-4-7-11-21(16)29-3/h4-11,15,17,20H,12-14H2,1-3H3,(H,24,28)(H,25,26)/t17-,20+/m1/s1
• InChIKey: MVZADYOQSKJAFW-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435403
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8810388
• LogD (pH = 7.4): 3.4410846
• Log P: 3.7001657
• Molar Refractivity: 120.7538 cm^3
• Polarizability: 48.414196 Å^3
• Polar Surface Area: 70.25 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: 4.11
• LOG S: -4.89
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5