4-[(1R,7S)-3-(2,2-dimethylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 743548
• Molecular Formular: C18H26N2O5S
• Molecular Mass: 382.47444
• Monoisotopic Mass: 382.15624294
• SMILES: C12C(C(=O)N3CCS(=O)(=O)CC3)[C@H]3O[C@]1(CN(C2=O)CC(C)(C)C)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CC(C)(C)C)O2)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H26N2O5S/c1-17(2,3)10-20-11-18-5-4-12(25-18)13(14(18)16(20)22)15(21)19-6-8-26(23,24)9-7-19/h4-5,12-14H,6-11H2,1-3H3/t12-,13?,14?,18-/m0/s1
• InChIKey: PHWWQOXCOARZOY-YGFYOVKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,7S)-3-(2,2-dimethylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[(1R,7S)-3-(2,2-dimethylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: (3aR*,6S*)-2-(2,2-dimethylpropyl)-7-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.7
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 0.35

JChem

• Molar Refractivity: 95.3112 cm^3
• Polarizability: 38.10932 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.375134
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9214008
• LogD (pH = 7.4): -0.92140067
• Log P: -0.92140067