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

• ChemBase ID: 546866
• Molecular Formular: C24H30N4O2S
• Molecular Mass: 438.5856
• Monoisotopic Mass: 438.20894722
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(Cc2c(cc(cc2)C)C)C1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1C)C)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H30N4O2S/c1-16-8-9-18(17(2)12-16)14-28-15-19(13-22(28)23(29)25-10-11-30-3)31-24-26-20-6-4-5-7-21(20)27-24/h4-9,12,19,22H,10-11,13-15H2,1-3H3,(H,25,29)(H,26,27)/t19-,22-/m0/s1
• InChIKey: GKEDOGLMLILMPF-UGKGYDQZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.436104
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7708938
• LogD (pH = 7.4): 3.5129242
• Log P: 4.0643215
• Molar Refractivity: 126.2491 cm^3
• Polarizability: 50.118443 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.6
• LOG S: -5.29
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7