(2S,4R)-4-{[(3-chlorophenyl)methyl]amino}-N,1-bis(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 756968
• Molecular Formular: C18H28ClN3O
• Molecular Mass: 337.88742
• Monoisotopic Mass: 337.19209021
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1cc(Cl)ccc1)C(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1cccc(c1)Cl)C
• InChI: InChI=1S/C18H28ClN3O/c1-12(2)21-18(23)17-9-16(11-22(17)13(3)4)20-10-14-6-5-7-15(19)8-14/h5-8,12-13,16-17,20H,9-11H2,1-4H3,(H,21,23)/t16-,17+/m1/s1
• InChIKey: ZMQHQRHDNPYIQU-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-{[(3-chlorophenyl)methyl]amino}-N,1-bis(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-{[(3-chlorophenyl)methyl]amino}-N,1-diisopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(3-chlorobenzyl)amino]-N,1-diisopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943992
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.59074223
• LogD (pH = 7.4): 1.046742
• Log P: 2.7559247
• Molar Refractivity: 95.5801 cm^3
• Polarizability: 37.817333 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: 3.38
• LOG S: -2.42
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4