(2S,4R)-4-amino-N-(4-phenylbutyl)pyrrolidine-2-carboxamide

• ChemBase ID: 697763
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: N1[C@H](C(=O)NCCCCc2ccccc2)C[C@H](C1)N
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)NCCCCc1ccccc1
• InChI: InChI=1S/C15H23N3O/c16-13-10-14(18-11-13)15(19)17-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13-14,18H,4-5,8-11,16H2,(H,17,19)/t13-,14+/m1/s1
• InChIKey: JLSYWRRNZBHMCL-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-(4-phenylbutyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.926488
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.454306
• LogD (pH = 7.4): -1.3239466
• Log P: 0.96728426
• Molar Refractivity: 76.3282 cm^3
• Polarizability: 30.366095 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.57
• LOG S: -1.59
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6