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

• ChemBase ID: 819956
• Molecular Formular: C25H30N4O2S
• Molecular Mass: 450.5963
• Monoisotopic Mass: 450.20894722
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)C/C(=C/C)/C)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: C/C=C(/CN1C[C@@H](C[C@H]1C(=O)NCc1ccccc1OC)Sc1nc2c([nH]1)cccc2)\C
• InChI: InChI=1S/C25H30N4O2S/c1-4-17(2)15-29-16-19(32-25-27-20-10-6-7-11-21(20)28-25)13-22(29)24(30)26-14-18-9-5-8-12-23(18)31-3/h4-12,19,22H,13-16H2,1-3H3,(H,26,30)(H,27,28)/b17-4+/t19-,22+/m1/s1
• InChIKey: TXDNMARIXMRNRW-BHVIYNAPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435436
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4286978
• LogD (pH = 7.4): 4.0095263
• Log P: 4.2880287
• Molar Refractivity: 130.7046 cm^3
• Polarizability: 51.86621 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: 5.11
• LOG S: -5.44
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7