(2S,4S)-4-amino-1-[4-(methylamino)benzoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 550989
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: N1(C(=O)c2ccc(NC)cc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: CNc1ccc(cc1)C(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C16H24N4O2/c1-10(2)19-15(21)14-8-12(17)9-20(14)16(22)11-4-6-13(18-3)7-5-11/h4-7,10,12,14,18H,8-9,17H2,1-3H3,(H,19,21)/t12-,14-/m0/s1
• InChIKey: FPMNIAAZOIBCFM-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[4-(methylamino)benzoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-[4-(methylamino)benzoyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-isopropyl-1-[4-(methylamino)benzoyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.23079
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.169666
• LogD (pH = 7.4): -1.9623549
• Log P: -0.22470954
• Molar Refractivity: 87.3562 cm^3
• Polarizability: 32.885403 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -1.06
• LOG S: -1.82
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4