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

• ChemBase ID: 481614
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C12C(C(=O)N3CCOCC3)[C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3
• Canonical SMILES: O=C1N(Cc2ccc(c(c2)C)C)C[C@]23C1C([C@@H](O3)C=C2)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H26N2O4/c1-14-3-4-16(11-15(14)2)12-24-13-22-6-5-17(28-22)18(19(22)21(24)26)20(25)23-7-9-27-10-8-23/h3-6,11,17-19H,7-10,12-13H2,1-2H3/t17-,18?,19?,22-/m0/s1
• InChIKey: ZUSXQHHYVBUOSN-HXTDOEILSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.34601
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.328754
• LogD (pH = 7.4): 1.328754
• Log P: 1.328754
• Molar Refractivity: 105.3366 cm^3
• Polarizability: 40.301144 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -3.51
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3