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

• ChemBase ID: 186284
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1cc3c(OCO3)cc1)C2)C)C
• Canonical SMILES: O=C1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H20N2O3/c1-16-6-18-8-17(2,15(16)20)9-19(7-16)14(18)11-3-4-12-13(5-11)22-10-21-12/h3-5,14H,6-10H2,1-2H3/t14?,16-,17+
• InChIKey: ZWEHTHLEYIVOLE-ZXFUBFMLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242194
• PubChem CID: 847290

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.325511
• LogD (pH = 7.4): 2.5355182
• Log P: 2.538975
• Molar Refractivity: 80.7775 cm^3
• Polarizability: 32.145607 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds