3-(but-2-yn-1-yl)-5-{1-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase ID: 852128
• Molecular Formular: C25H30N4O4S
• Molecular Mass: 482.5951
• Monoisotopic Mass: 482.19877646
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)[C@H]2NC(=O)SC2)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)C(=O)[C@@H]1CSC(=O)N1
• InChI: InChI=1S/C25H30N4O4S/c1-2-3-14-29-22(31)25(27-23(29)32,13-7-10-18-8-5-4-6-9-18)19-11-15-28(16-12-19)21(30)20-17-34-24(33)26-20/h4-6,8-9,19-20H,7,10-17H2,1H3,(H,26,33)(H,27,32)/t20-,25?/m0/s1
• InChIKey: IWGVBBDOUJCMED-JINQPTGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(but-2-yn-1-yl)-5-{1-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(but-2-yn-1-yl)-5-{1-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• Synonyms: 3-(2-butyn-1-yl)-5-(1-{[(4R)-2-oxo-1,3-thiazolidin-4-yl]carbonyl}-4-piperidinyl)-5-(3-phenylpropyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.294344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7918384
• LogD (pH = 7.4): 2.7917852
• Log P: 2.7918391
• Molar Refractivity: 130.546 cm^3
• Polarizability: 49.94071 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.57
• LOG S: -5.21
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 8