(2S,4S)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 833761
• Molecular Formular: C22H34ClN3O
• Molecular Mass: 391.97786
• Monoisotopic Mass: 391.2390404
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)NC1CCCCCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NC1CCCCCC1)C
• InChI: InChI=1S/C22H34ClN3O/c1-16(2)24-22(27)21-13-20(25-19-10-5-3-4-6-11-19)15-26(21)14-17-8-7-9-18(23)12-17/h7-9,12,16,19-21,25H,3-6,10-11,13-15H2,1-2H3,(H,24,27)/t20-,21-/m0/s1
• InChIKey: YQSBSXHEFZCAHP-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(3-chlorobenzyl)-4-(cycloheptylamino)-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0801735
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9705243
• LogD (pH = 7.4): 1.4585114
• Log P: 4.226381
• Molar Refractivity: 112.0279 cm^3
• Polarizability: 44.457455 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: 4.96
• LOG S: -3.47
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5