(2S,4S)-4-amino-N-ethyl-1-[3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 834495
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)C(=O)CCN1C(=O)c2c(C1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCN1Cc2c(C1=O)cccc2)N
• InChI: InChI=1S/C18H24N4O3/c1-2-20-17(24)15-9-13(19)11-22(15)16(23)7-8-21-10-12-5-3-4-6-14(12)18(21)25/h3-6,13,15H,2,7-11,19H2,1H3,(H,20,24)/t13-,15-/m0/s1
• InChIKey: TUSLATMJPLILGB-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-[3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-[3-(1-oxo-3H-isoindol-2-yl)propanoyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-ethyl-1-[3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.894505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9471424
• LogD (pH = 7.4): -2.7453525
• Log P: -1.0074298
• Molar Refractivity: 93.6978 cm^3
• Polarizability: 35.927563 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.23
• LOG S: -1.97
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 5