(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-cycloheptyl-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 681963
• Molecular Formular: C22H32N4OS
• Molecular Mass: 400.58068
• Monoisotopic Mass: 400.22968266
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)C1CCCCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1C1CCCCCC1)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H32N4OS/c1-15(2)23-21(27)20-13-17(14-26(20)16-9-5-3-4-6-10-16)28-22-24-18-11-7-8-12-19(18)25-22/h7-8,11-12,15-17,20H,3-6,9-10,13-14H2,1-2H3,(H,23,27)(H,24,25)/t17-,20-/m0/s1
• InChIKey: BPEXIGXDBBNQMS-PXNSSMCTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-cycloheptyl-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-cycloheptyl-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(1H-benzimidazol-2-ylthio)-1-cycloheptyl-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.446904
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2339036
• LogD (pH = 7.4): 2.8905923
• Log P: 4.229018
• Molar Refractivity: 115.2932 cm^3
• Polarizability: 46.632126 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.95
• LOG S: -5.15
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4