1-{3-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase ID: 746031
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C17H24N4O2/c1-2-4-13-10-20(11-15(13)18)16(22)12-5-3-6-14(9-12)21-8-7-19-17(21)23/h3,5-6,9,13,15H,2,4,7-8,10-11,18H2,1H3,(H,19,23)/t13-,15-/m0/s1
• InChIKey: ABFVKJRVHSVFOH-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{3-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one
• Synonyms: 1-(3-{[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]carbonyl}phenyl)imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3686323
• LogD (pH = 7.4): -1.3706156
• Log P: 0.6112992
• Molar Refractivity: 88.6479 cm^3
• Polarizability: 33.98224 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.42
• LOG S: -2.46
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4