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

• ChemBase ID: 830772
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C17H22N4O2/c18-15-10-20(9-14(15)11-4-5-11)16(22)12-2-1-3-13(8-12)21-7-6-19-17(21)23/h1-3,8,11,14-15H,4-7,9-10,18H2,(H,19,23)/t14-,15+/m1/s1
• InChIKey: JHFNGEWVIJOOHE-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one
• Synonyms: 1-(3-{[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]carbonyl}phenyl)-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9889505
• LogD (pH = 7.4): -1.9844527
• Log P: -0.0099762585
• Molar Refractivity: 86.7933 cm^3
• Polarizability: 33.2597 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.11
• LOG S: -1.85
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3