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

• ChemBase ID: 420353
• Molecular Formular: C23H28N4O3S
• Molecular Mass: 440.55842
• Monoisotopic Mass: 440.18821178
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(Cc2c(OC)cccc2)C1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1OC)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H28N4O3S/c1-29-12-11-24-22(28)20-13-17(31-23-25-18-8-4-5-9-19(18)26-23)15-27(20)14-16-7-3-6-10-21(16)30-2/h3-10,17,20H,11-15H2,1-2H3,(H,24,28)(H,25,26)/t17-,20+/m1/s1
• InChIKey: KAPXVEBRXRWAEW-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435278
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2612693
• LogD (pH = 7.4): 2.7020323
• Log P: 2.8798072
• Molar Refractivity: 122.6299 cm^3
• Polarizability: 49.09407 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.57
• LOG S: -4.39
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7