(2S,4R)-4-amino-1-(4-phenylbutanoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 858183
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)C(=O)CCCc1ccccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(=O)CCCc1ccccc1)N)C
• InChI: InChI=1S/C18H27N3O2/c1-13(2)20-18(23)16-11-15(19)12-21(16)17(22)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12,19H2,1-2H3,(H,20,23)/t15-,16+/m1/s1
• InChIKey: HCJQQJIUTPBVRY-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(4-phenylbutanoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-isopropyl-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-isopropyl-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.510242
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7678975
• LogD (pH = 7.4): -0.56610775
• Log P: 1.171815
• Molar Refractivity: 90.4158 cm^3
• Polarizability: 35.64013 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.41
• LOG S: -2.72
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6