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

• ChemBase ID: 719470
• Molecular Formular: C20H23N3O5S
• Molecular Mass: 417.47872
• Monoisotopic Mass: 417.13584185
• SMILES: C12C(C(=O)N3CCS(=O)(=O)CC3)[C@H]3O[C@]1(CN(C2=O)CCc1ccncc1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCc1ccncc1)O2)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C20H23N3O5S/c24-18(22-9-11-29(26,27)12-10-22)16-15-1-5-20(28-15)13-23(19(25)17(16)20)8-4-14-2-6-21-7-3-14/h1-3,5-7,15-17H,4,8-13H2/t15-,16?,17?,20-/m0/s1
• InChIKey: SQSFTFLFZRCSSU-QVUWHDNHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.376337
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.8645353
• LogD (pH = 7.4): -1.7499789
• Log P: -1.7482427
• Molar Refractivity: 104.3796 cm^3
• Polarizability: 41.278034 Å^3
• Polar Surface Area: 96.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.71
• LOG S: 0.07
• Polar Surface Area: 96.88 Å^2
• Rotatable Bonds: 4