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

• ChemBase ID: 317767
• Molecular Formular: C21H24N2O4S
• Molecular Mass: 400.49126
• Monoisotopic Mass: 400.14567826
• SMILES: C12C(C(=O)N3CCSCC3)[C@H]3O[C@]1(CN(C2=O)CCOc1ccccc1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCOc1ccccc1)O2)N1CCSCC1
• InChI: InChI=1S/C21H24N2O4S/c24-19(22-9-12-28-13-10-22)17-16-6-7-21(27-16)14-23(20(25)18(17)21)8-11-26-15-4-2-1-3-5-15/h1-7,16-18H,8-14H2/t16-,17?,18?,21-/m0/s1
• InChIKey: UVBNGOACABGAKR-RJPLPAITSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.365187
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8011468
• LogD (pH = 7.4): 0.8011469
• Log P: 0.8011469
• Molar Refractivity: 107.4794 cm^3
• Polarizability: 41.670513 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.23
• LOG S: -3.45
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5