(2S,4S)-4-amino-1-(2-cyanobenzoyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 488720
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: N1(C(=O)c2c(C#N)cccc2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccccc1C#N)N
• InChI: InChI=1S/C14H16N4O2/c1-17-13(19)12-6-10(16)8-18(12)14(20)11-5-3-2-4-9(11)7-15/h2-5,10,12H,6,8,16H2,1H3,(H,17,19)/t10-,12-/m0/s1
• InChIKey: JAWBSAHZRAJFNT-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(2-cyanobenzoyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(2-cyanobenzoyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-(2-cyanobenzoyl)-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5544152
• LogD (pH = 7.4): -2.3523517
• Log P: -0.61477447
• Molar Refractivity: 73.7166 cm^3
• Polarizability: 28.070875 Å^3
• Polar Surface Area: 99.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -2.54
• LOG S: -0.59
• Polar Surface Area: 99.22 Å^2
• Rotatable Bonds: 2