(2S,4R)-4-amino-1-(3-{[(4-fluorophenyl)methyl]amino}benzoyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 715639
• Molecular Formular: C20H23FN4O2
• Molecular Mass: 370.4206232
• Monoisotopic Mass: 370.18050422
• SMILES: N1(C(=O)c2cc(NCc3ccc(F)cc3)ccc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc(c1)NCc1ccc(cc1)F)N
• InChI: InChI=1S/C20H23FN4O2/c1-23-19(26)18-10-16(22)12-25(18)20(27)14-3-2-4-17(9-14)24-11-13-5-7-15(21)8-6-13/h2-9,16,18,24H,10-12,22H2,1H3,(H,23,26)/t16-,18+/m1/s1
• InChIKey: BVOPMXPPRWPGEW-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(3-{[(4-fluorophenyl)methyl]amino}benzoyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(3-{[(4-fluorophenyl)methyl]amino}benzoyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-{3-[(4-fluorobenzyl)amino]benzoyl}-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422714
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0723598
• LogD (pH = 7.4): -0.8685183
• Log P: 0.8690825
• Molar Refractivity: 103.0178 cm^3
• Polarizability: 38.462936 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.43
• LOG S: -2.84
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5