(2S,4S)-4-amino-1-[2-(2-hydroxyphenyl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 608254
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)C(=O)Cc1c(O)cccc1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)Cc1ccccc1O
• InChI: InChI=1S/C16H23N3O3/c1-10(2)18-16(22)13-8-12(17)9-19(13)15(21)7-11-5-3-4-6-14(11)20/h3-6,10,12-13,20H,7-9,17H2,1-2H3,(H,18,22)/t12-,13-/m0/s1
• InChIKey: LDPRWMSPZQQJAE-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[2-(2-hydroxyphenyl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[2-(2-hydroxyphenyl)acetyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[(2-hydroxyphenyl)acetyl]-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.525443
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.9538589
• LogD (pH = 7.4): -1.7319499
• Log P: -0.550104
• Molar Refractivity: 83.1947 cm^3
• Polarizability: 32.572304 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.18
• LOG S: -2.0
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 4