(2S,4S)-4-amino-N-[3-(1H-imidazol-1-yl)propyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 625502
• Molecular Formular: C12H21N5O
• Molecular Mass: 251.32804
• Monoisotopic Mass: 251.17461032
• SMILES: N1([C@H](C(=O)NCCCn2cncc2)C[C@@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCCCn1cncc1)C
• InChI: InChI=1S/C12H21N5O/c1-16-8-10(13)7-11(16)12(18)15-3-2-5-17-6-4-14-9-17/h4,6,9-11H,2-3,5,7-8,13H2,1H3,(H,15,18)/t10-,11-/m0/s1
• InChIKey: MJDCPXAJVVXCCE-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-[3-(1H-imidazol-1-yl)propyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-[3-(imidazol-1-yl)propyl]-1-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-[3-(1H-imidazol-1-yl)propyl]-1-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.521527
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.3428555
• LogD (pH = 7.4): -3.6018345
• Log P: -1.5850527
• Molar Refractivity: 69.8592 cm^3
• Polarizability: 27.254045 Å^3
• Polar Surface Area: 76.18 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: -1.76
• LOG S: -0.84
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5