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

• ChemBase ID: 195101
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1cc3c(OCO3)cc1)C2)C(C)C)C(C)C
• Canonical SMILES: CC([C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc2c(c1)OCO2)C(C)C)C
• InChI: InChI=1S/C21H28N2O3/c1-13(2)20-8-22-10-21(14(3)4,19(20)24)11-23(9-20)18(22)15-5-6-16-17(7-15)26-12-25-16/h5-7,13-14,18H,8-12H2,1-4H3/t18?,20-,21+
• InChIKey: QAEGDMZMQDRYHD-VCSGRIEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(2H-1,3-benzodioxol-5-yl)-5,7-bis(propan-2-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (5s,7s)-2-(2H-1,3-benzodioxol-5-yl)-5,7-diisopropyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164251011
• PubChem CID: 1084417

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2998383
• LogD (pH = 7.4): 3.9806182
• Log P: 4.0021505
• Molar Refractivity: 99.0767 cm^3
• Polarizability: 39.506004 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds