(2S,4R)-4-amino-N-methyl-1-(4-phenoxybutanoyl)pyrrolidine-2-carboxamide

• ChemBase ID: 835443
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C(=O)CCCOc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CCCOc1ccccc1)N
• InChI: InChI=1S/C16H23N3O3/c1-18-16(21)14-10-12(17)11-19(14)15(20)8-5-9-22-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11,17H2,1H3,(H,18,21)/t12-,14+/m1/s1
• InChIKey: UEBMGLRZPIRCFU-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-(4-phenoxybutanoyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-(4-phenoxybutanoyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-methyl-1-(4-phenoxybutanoyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.302251
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2221801
• LogD (pH = 7.4): -2.0203905
• Log P: -0.28246757
• Molar Refractivity: 82.741 cm^3
• Polarizability: 32.646374 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.16
• LOG S: -2.87
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6