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

• ChemBase ID: 629263
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: C12C(C(=O)N3CCCC3)[C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3
• Canonical SMILES: COc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H24N2O4/c1-26-15-6-4-5-14(11-15)12-23-13-21-8-7-16(27-21)17(18(21)20(23)25)19(24)22-9-2-3-10-22/h4-8,11,16-18H,2-3,9-10,12-13H2,1H3/t16-,17?,18?,21-/m0/s1
• InChIKey: RNGRMYOUAICWGT-RJPLPAITSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.351974
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.76853776
• LogD (pH = 7.4): 0.7685378
• Log P: 0.7685378
• Molar Refractivity: 100.1839 cm^3
• Polarizability: 38.599415 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.03
• LOG S: -2.3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4