(2S,4S)-4-amino-N-(1-carbamoylcyclopentyl)-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 677958
• Molecular Formular: C12H22N4O2
• Molecular Mass: 254.32868
• Monoisotopic Mass: 254.17427596
• SMILES: N1([C@H](C(=O)NC2(C(=O)N)CCCC2)C[C@@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC1(CCCC1)C(=O)N)C
• InChI: InChI=1S/C12H22N4O2/c1-16-7-8(13)6-9(16)10(17)15-12(11(14)18)4-2-3-5-12/h8-9H,2-7,13H2,1H3,(H2,14,18)(H,15,17)/t8-,9-/m0/s1
• InChIKey: UKRAYGAVHYSKHL-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-(1-carbamoylcyclopentyl)-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-(1-carbamoylcyclopentyl)-1-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-[1-(aminocarbonyl)cyclopentyl]-1-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.551343
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.3352895
• LogD (pH = 7.4): -3.2373664
• Log P: -1.2980497
• Molar Refractivity: 67.4131 cm^3
• Polarizability: 26.868374 Å^3
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -2.03
• LOG S: -0.63
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 3