(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2-chlorophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide

• ChemBase ID: 484389
• Molecular Formular: C22H23ClN4OS
• Molecular Mass: 426.96222
• Monoisotopic Mass: 426.12811006
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(Cc2c(Cl)cccc2)C1)C(=O)NC1CC1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccccc1Cl)Sc1nc2c([nH]1)cccc2)NC1CC1
• InChI: InChI=1S/C22H23ClN4OS/c23-17-6-2-1-5-14(17)12-27-13-16(11-20(27)21(28)24-15-9-10-15)29-22-25-18-7-3-4-8-19(18)26-22/h1-8,15-16,20H,9-13H2,(H,24,28)(H,25,26)/t16-,20-/m0/s1
• InChIKey: SNGPQPXLRGQTCR-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2-chlorophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2-chlorophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(1H-benzimidazol-2-ylthio)-1-(2-chlorobenzyl)-N-cyclopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6799185
• LogD (pH = 7.4): 4.021156
• Log P: 4.154063
• Molar Refractivity: 117.1392 cm^3
• Polarizability: 47.020824 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.42
• LOG S: -5.34
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6