N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[2-(1,1-dioxo-1λ6-thiolan-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide

• ChemBase ID: 589316
• Molecular Formular: C26H33N3O5S
• Molecular Mass: 499.62232
• Monoisotopic Mass: 499.21409217
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCCC2=CCCCC2)CCC1)C1CS(=O)(=O)CC1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCS(=O)(=O)C1)NCCC1=CCCCC1
• InChI: InChI=1S/C26H33N3O5S/c30-24(27-13-11-18-6-2-1-3-7-18)19-8-5-14-28(16-19)22-10-4-9-21-23(22)26(32)29(25(21)31)20-12-15-35(33,34)17-20/h4,6,9-10,19-20H,1-3,5,7-8,11-17H2,(H,27,30)
• InChIKey: KZQWCTKBPIFMBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-1-[2-(1,1-dioxidotetrahydro-3-thienyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.342713
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5262583
• LogD (pH = 7.4): 1.5262964
• Log P: 1.5262969
• Molar Refractivity: 135.4109 cm^3
• Polarizability: 51.427402 Å^3
• Polar Surface Area: 103.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -6.23
• Polar Surface Area: 103.86 Å^2
• Rotatable Bonds: 6