(2S,4S)-4-[1-(4-chlorophenyl)cyclopropaneamido]-N-ethyl-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 365391
• Molecular Formular: C20H26ClN3O2
• Molecular Mass: 375.89234
• Monoisotopic Mass: 375.17135477
• SMILES: C1(C(=O)N[C@H]2C[C@H](N(C2)CC=C)C(=O)NCC)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: C=CCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-3-11-24-13-16(12-17(24)18(25)22-4-2)23-19(26)20(9-10-20)14-5-7-15(21)8-6-14/h3,5-8,16-17H,1,4,9-13H2,2H3,(H,22,25)(H,23,26)/t16-,17-/m0/s1
• InChIKey: UHPHCBQADYLIPA-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[1-(4-chlorophenyl)cyclopropaneamido]-N-ethyl-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-[1-(4-chlorophenyl)cyclopropaneamido]-N-ethyl-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-allyl-4-({[1-(4-chlorophenyl)cyclopropyl]carbonyl}amino)-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.755302
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5222386
• LogD (pH = 7.4): 2.3915608
• Log P: 2.4286242
• Molar Refractivity: 103.2084 cm^3
• Polarizability: 40.219334 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.68
• LOG S: -3.38
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7