(2S,4R)-4-(3-fluoro-4-methylbenzamido)-1-(3-methylbut-2-en-1-yl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 371894
• Molecular Formular: C21H30FN3O2
• Molecular Mass: 375.4802032
• Monoisotopic Mass: 375.23220544
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC(=O)c2cc(c(cc2)C)F)C1)CC=C(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1CC=C(C)C)NC(=O)c1ccc(c(c1)F)C)C
• InChI: InChI=1S/C21H30FN3O2/c1-13(2)8-9-25-12-17(11-19(25)21(27)23-14(3)4)24-20(26)16-7-6-15(5)18(22)10-16/h6-8,10,14,17,19H,9,11-12H2,1-5H3,(H,23,27)(H,24,26)/t17-,19+/m1/s1
• InChIKey: ATVIGQPCXNYSHQ-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(3-fluoro-4-methylbenzamido)-1-(3-methylbut-2-en-1-yl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(3-fluoro-4-methylbenzamido)-N-isopropyl-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(3-fluoro-4-methylbenzoyl)amino]-N-isopropyl-1-(3-methylbut-2-en-1-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.432811
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6538078
• LogD (pH = 7.4): 2.8266814
• Log P: 2.911834
• Molar Refractivity: 106.7108 cm^3
• Polarizability: 40.292576 Å^3
• Polar Surface Area: 61.44 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: 2.96
• LOG S: -4.46
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6