5-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase ID: 410550
• Molecular Formular: C25H33N3O3S
• Molecular Mass: 455.61282
• Monoisotopic Mass: 455.22426293
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)[C@@H]2[C@H]3C=C[C@@H](C2)C3)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C25H33N3O3S/c1-2-10-25(23(30)28(24(31)26-25)13-9-20-4-3-14-32-20)19-7-11-27(12-8-19)22(29)21-16-17-5-6-18(21)15-17/h3-6,14,17-19,21H,2,7-13,15-16H2,1H3,(H,26,31)/t17-,18+,21+,25?/m1/s1
• InChIKey: KDJIGCXUFNZSFN-INRZHKRWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• Synonyms: 5-{1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-5-propyl-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.573721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4429073
• LogD (pH = 7.4): 3.442881
• Log P: 3.44291
• Molar Refractivity: 125.4474 cm^3
• Polarizability: 48.145588 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -6.2
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5