(2S,4S)-4-amino-1-(3,4-dimethylbenzoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 847877
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1(C(=O)c2cc(c(cc2)C)C)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C17H25N3O2/c1-10(2)19-16(21)15-8-14(18)9-20(15)17(22)13-6-5-11(3)12(4)7-13/h5-7,10,14-15H,8-9,18H2,1-4H3,(H,19,21)/t14-,15-/m0/s1
• InChIKey: LIHUSDREEMLTSR-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(3,4-dimethylbenzoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(3,4-dimethylbenzoyl)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-(3,4-dimethylbenzoyl)-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.454124
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6102859
• LogD (pH = 7.4): -0.4082229
• Log P: 1.3293551
• Molar Refractivity: 87.2448 cm^3
• Polarizability: 33.427193 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.05
• LOG S: -2.77
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3