(2S,4R)-1-benzyl-4-(cycloheptylamino)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 690433
• Molecular Formular: C22H35N3O
• Molecular Mass: 357.5328
• Monoisotopic Mass: 357.27801276
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC1CCCCCC1)Cc1ccccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NC1CCCCCC1)C
• InChI: InChI=1S/C22H35N3O/c1-17(2)23-22(26)21-14-20(24-19-12-8-3-4-9-13-19)16-25(21)15-18-10-6-5-7-11-18/h5-7,10-11,17,19-21,24H,3-4,8-9,12-16H2,1-2H3,(H,23,26)/t20-,21+/m1/s1
• InChIKey: LMSSZHQKMHMKBR-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-benzyl-4-(cycloheptylamino)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-benzyl-4-(cycloheptylamino)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-1-benzyl-4-(cycloheptylamino)-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.847232
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.25519916
• LogD (pH = 7.4): 0.85250485
• Log P: 3.6223361
• Molar Refractivity: 107.2231 cm^3
• Polarizability: 42.620914 Å^3
• Polar Surface Area: 44.37 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: 4.24
• LOG S: -2.65
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5