N-(adamantan-2-yl)-1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carboxamide

• ChemBase ID: 542297
• Molecular Formular: C31H39N5O3
• Molecular Mass: 529.67306
• Monoisotopic Mass: 529.30529013
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NC2C3CC4CC2CC(C3)C4)CC1)CCn1nc(cc1C)C
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C31H39N5O3/c1-18-12-19(2)36(33-18)11-10-35-30(38)25-4-3-5-26(27(25)31(35)39)34-8-6-22(7-9-34)29(37)32-28-23-14-20-13-21(16-23)17-24(28)15-20/h3-5,12,20-24,28H,6-11,13-17H2,1-2H3,(H,32,37)
• InChIKey: ODMDTOYQDXRVIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-2-yl)-1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carboxamide
• IUPAC Traditional name: N-(adamantan-2-yl)-1-{2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl}piperidine-4-carboxamide
• Synonyms: N-2-adamantyl-1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.220647
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.248201
• LogD (pH = 7.4): 3.251263
• Log P: 3.251302
• Molar Refractivity: 161.9247 cm^3
• Polarizability: 56.65272 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.9
• LOG S: -7.69
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 6