(1R,7S)-3-(2-ethylbutyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase ID: 707056
• Molecular Formular: C19H28N2O3S
• Molecular Mass: 364.50222
• Monoisotopic Mass: 364.18206377
• SMILES: C12C(C(=O)N3CCSCC3)[C@H]3O[C@]1(CN(C2=O)CC(CC)CC)C=C3
• Canonical SMILES: CCC(CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCSCC1)CC
• InChI: InChI=1S/C19H28N2O3S/c1-3-13(4-2)11-21-12-19-6-5-14(24-19)15(16(19)18(21)23)17(22)20-7-9-25-10-8-20/h5-6,13-16H,3-4,7-12H2,1-2H3/t14-,15?,16?,19-/m0/s1
• InChIKey: OABIAYGDSGIJKU-QAVIERHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-3-(2-ethylbutyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC Traditional name: (1R,7S)-3-(2-ethylbutyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• Synonyms: (3aR*,6S*)-2-(2-ethylbutyl)-7-(thiomorpholin-4-ylcarbonyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.377861
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2905377
• LogD (pH = 7.4): 1.2905378
• Log P: 1.2905378
• Molar Refractivity: 99.8734 cm^3
• Polarizability: 38.756985 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.78
• LOG S: -2.44
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5