1,4-bis(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl (1R,4R)-1-phenyl-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate

• ChemBase ID: 206096
• Molecular Formular: C34H38N2O6
• Molecular Mass: 570.67532
• Monoisotopic Mass: 570.27298695
• SMILES: [C@@H]12[C@@H](O1)[C@@H]1N([C@H]2CC(C1)OC(=O)[C@H]1c2c([C@@](C(=O)OC3C[C@@H]4[C@H]5[C@H](O5)[C@@H](N4C)C3)(CC1)c1ccccc1)cccc2)C
• Canonical SMILES: CN1[C@@H]2CC(C[C@H]1[C@@H]1[C@H]2O1)OC(=O)[C@@H]1CC[C@@](c2c1cccc2)(C(=O)OC1C[C@@H]2[C@H]3[C@@H]([C@H](C1)N2C)O3)c1ccccc1
• InChI: InChI=1S/C34H38N2O6/c1-35-24-14-19(15-25(35)29-28(24)41-29)39-32(37)22-12-13-34(18-8-4-3-5-9-18,23-11-7-6-10-21(22)23)33(38)40-20-16-26-30-31(42-30)27(17-20)36(26)2/h3-11,19-20,22,24-31H,12-17H2,1-2H3/t19?,20?,22-,24-,25+,26-,27+,28-,29+,30-,31+,34-/m1/s1
• InChIKey: DZKBRKKSFHBYIN-BHHLKMBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-yl (1R,4R)-1-phenyl-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-bis(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-yl (1R,4R)-1-phenyl-3,4-dihydro-2H-naphthalene-1,4-dicarboxylate

Database IDs

• PubChem SID: 164262006
• PubChem CID: 16401522

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6749468
• LogD (pH = 7.4): 3.3387814
• Log P: 3.6042933
• Molar Refractivity: 152.5085 cm^3
• Polarizability: 61.302967 Å^3
• Polar Surface Area: 80.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Genuine Natural Compounds