N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase ID: 761256
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: N1C(=O)C(SCC1C(=O)NCCN1c2c(CC1)cccc2)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C17H23N3O2S/c1-17(2)16(22)19-13(11-23-17)15(21)18-8-10-20-9-7-12-5-3-4-6-14(12)20/h3-6,13H,7-11H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: IOCPTIVSJSJXFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydroindol-1-yl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.318559
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4262727
• LogD (pH = 7.4): 1.4334688
• Log P: 1.4336084
• Molar Refractivity: 93.6602 cm^3
• Polarizability: 35.680748 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.39
• LOG S: -2.82
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4