(2S,4S)-4-amino-1-[(cyclopentylcarbamoyl)carbonyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 512661
• Molecular Formular: C14H24N4O3
• Molecular Mass: 296.36536
• Monoisotopic Mass: 296.18484065
• SMILES: N1(C(=O)C(=O)NC2CCCC2)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)C(=O)NC1CCCC1)N
• InChI: InChI=1S/C14H24N4O3/c1-2-16-12(19)11-7-9(15)8-18(11)14(21)13(20)17-10-5-3-4-6-10/h9-11H,2-8,15H2,1H3,(H,16,19)(H,17,20)/t9-,11-/m0/s1
• InChIKey: PPBGTAWUBWBLLL-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[(cyclopentylcarbamoyl)carbonyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[(cyclopentylcarbamoyl)carbonyl]-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[(cyclopentylamino)(oxo)acetyl]-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.023708
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.100309
• LogD (pH = 7.4): -2.6930718
• Log P: -1.2372077
• Molar Refractivity: 77.0001 cm^3
• Polarizability: 30.27078 Å^3
• Polar Surface Area: 104.53 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: -1.72
• LOG S: -1.2
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4