5-(pyridin-2-yl)-5-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase ID: 371025
• Molecular Formular: C27H34N4O3S
• Molecular Mass: 494.64886
• Monoisotopic Mass: 494.23516197
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)C2C(C2(C)C)(C)C)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)C(=O)C1C(C1(C)C)(C)C)c1ccccn1
• InChI: InChI=1S/C27H34N4O3S/c1-25(2)21(26(25,3)4)22(32)30-14-10-18(11-15-30)27(20-9-5-6-13-28-20)23(33)31(24(34)29-27)16-12-19-8-7-17-35-19/h5-9,13,17-18,21H,10-12,14-16H2,1-4H3,(H,29,34)
• InChIKey: JNBSGQSKEAYJSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-2-yl)-5-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(pyridin-2-yl)-5-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• Synonyms: 5-(2-pyridinyl)-5-{1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-4-piperidinyl}-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5419288
• LogD (pH = 7.4): 3.5480006
• Log P: 3.5482664
• Molar Refractivity: 134.0913 cm^3
• Polarizability: 52.280563 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.764589

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -6.24
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6