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

• ChemBase ID: 511661
• Molecular Formular: C19H19FN2O3S
• Molecular Mass: 374.4291632
• Monoisotopic Mass: 374.1100417
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1CCSCC1)C=C3)c1ccc(cc1)F
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(cc1)F)O2)N1CCSCC1
• InChI: InChI=1S/C19H19FN2O3S/c20-12-1-3-13(4-2-12)22-11-19-6-5-14(25-19)15(16(19)18(22)24)17(23)21-7-9-26-10-8-21/h1-6,14-16H,7-11H2/t14-,15?,16?,19-/m0/s1
• InChIKey: KDVZDFGTUHVNRP-QAVIERHMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.16
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 2.15

JChem

• Molar Refractivity: 96.9212 cm^3
• Polarizability: 36.99858 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.108371
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9577576
• LogD (pH = 7.4): 0.9577568
• Log P: 0.95775765