(2S,4S)-4-amino-1-{[1-(4-cyanophenyl)-1H-pyrrol-2-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 583102
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)Cc1n(c2ccc(C#N)cc2)ccc1
• Canonical SMILES: N#Cc1ccc(cc1)n1cccc1CN1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C20H25N5O/c1-14(2)23-20(26)19-10-16(22)12-24(19)13-18-4-3-9-25(18)17-7-5-15(11-21)6-8-17/h3-9,14,16,19H,10,12-13,22H2,1-2H3,(H,23,26)/t16-,19-/m0/s1
• InChIKey: OXAKPLHFPCULBE-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{[1-(4-cyanophenyl)-1H-pyrrol-2-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-{[1-(4-cyanophenyl)pyrrol-2-yl]methyl}-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-{[1-(4-cyanophenyl)-1H-pyrrol-2-yl]methyl}-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.28956
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.429086
• LogD (pH = 7.4): -0.258221
• Log P: 1.6835326
• Molar Refractivity: 112.1848 cm^3
• Polarizability: 40.25331 Å^3
• Polar Surface Area: 87.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.89
• LOG S: -3.64
• Polar Surface Area: 87.08 Å^2
• Rotatable Bonds: 5