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

• ChemBase ID: 833395
• Molecular Formular: C28H33N5O4
• Molecular Mass: 503.59272
• Monoisotopic Mass: 503.25325456
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NC2C3CC4CC2CC(C3)C4)CC1)Cc1nonc1C
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1nonc1C)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C28H33N5O4/c1-15-22(31-37-30-15)14-33-27(35)21-3-2-4-23(24(21)28(33)36)32-7-5-18(6-8-32)26(34)29-25-19-10-16-9-17(12-19)13-20(25)11-16/h2-4,16-20,25H,5-14H2,1H3,(H,29,34)
• InChIKey: MVTFAIPPZCALSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.220113
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2168288
• LogD (pH = 7.4): 2.2169485
• Log P: 2.2169502
• Molar Refractivity: 138.2436 cm^3
• Polarizability: 51.407803 Å^3
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.45
• LOG S: -5.81
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 5