(5s,7s)-2-(2H-1,3-benzodioxol-5-yl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 211929
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1cc3c(OCO3)cc1)C2)C)c1ccccc1
• Canonical SMILES: O=C1[C@]2(C)CN3C[C@]1(CN(C2)C3c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C22H22N2O3/c1-21-10-23-12-22(20(21)25,16-5-3-2-4-6-16)13-24(11-21)19(23)15-7-8-17-18(9-15)27-14-26-17/h2-9,19H,10-14H2,1H3/t19?,21-,22+
• InChIKey: HGZJBDZRUYBCHA-XDNSSPFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(2H-1,3-benzodioxol-5-yl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1S,5R,7S)-2-(2H-1,3-benzodioxol-5-yl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164267839
• PubChem CID: 4839443

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3166358
• LogD (pH = 7.4): 3.6658876
• Log P: 3.6727788
• Molar Refractivity: 100.8725 cm^3
• Polarizability: 39.89009 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (4:1)
• Classification: Derivatives & analogs of Natural Compounds