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

• ChemBase ID: 501832
• Molecular Formular: C21H33N3O
• Molecular Mass: 343.50622
• Monoisotopic Mass: 343.26236269
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC/C(=C/c1ccccc1)/C)C(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(C)C)NC/C(=C/c1ccccc1)/C)C
• InChI: InChI=1S/C21H33N3O/c1-15(2)23-21(25)20-12-19(14-24(20)16(3)4)22-13-17(5)11-18-9-7-6-8-10-18/h6-11,15-16,19-20,22H,12-14H2,1-5H3,(H,23,25)/b17-11+/t19-,20+/m1/s1
• InChIKey: YGGCDYKEQQWRRN-VZLDTWGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}-N,1-bis(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,1-diisopropyl-4-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4R)-N,1-diisopropyl-4-{[(2E)-2-methyl-3-phenyl-2-propen-1-yl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.757937
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3624894
• LogD (pH = 7.4): 1.2849643
• Log P: 3.005157
• Molar Refractivity: 105.3759 cm^3
• Polarizability: 41.35436 Å^3
• Polar Surface Area: 44.37 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: 3.52
• LOG S: -2.79
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5