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

• ChemBase ID: 341128
• Molecular Formular: C25H40N4O3
• Molecular Mass: 444.6101
• Monoisotopic Mass: 444.31004116
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)C
• InChI: InChI=1S/C25H40N4O3/c1-17(2)7-10-25(23(31)29(24(32)26-25)14-13-27(3)4)20-8-11-28(12-9-20)22(30)21-16-18-5-6-19(21)15-18/h5-6,17-21H,7-16H2,1-4H3,(H,26,32)/t18-,19+,21-,25?/m1/s1
• InChIKey: BNXIJKJZHNSJKR-XNPIEGOSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.812868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6266833
• LogD (pH = 7.4): 1.1205095
• Log P: 2.2671266
• Molar Refractivity: 126.2482 cm^3
• Polarizability: 48.776665 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -4.53
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 6