(2S,4R)-4-amino-N-methyl-1-[4-(1H-pyrrol-1-yl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 331200
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: N1(C(=O)c2ccc(n3cccc3)cc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1)n1cccc1)N
• InChI: InChI=1S/C17H20N4O2/c1-19-16(22)15-10-13(18)11-21(15)17(23)12-4-6-14(7-5-12)20-8-2-3-9-20/h2-9,13,15H,10-11,18H2,1H3,(H,19,22)/t13-,15+/m1/s1
• InChIKey: MRPWCLOYJJGZFF-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-[4-(1H-pyrrol-1-yl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-[4-(pyrrol-1-yl)benzoyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-methyl-1-[4-(1H-pyrrol-1-yl)benzoyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.463253
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.448993
• LogD (pH = 7.4): -1.2469301
• Log P: 0.49064797
• Molar Refractivity: 97.7474 cm^3
• Polarizability: 34.194305 Å^3
• Polar Surface Area: 80.36 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: -0.88
• LOG S: -2.04
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 3