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

• ChemBase ID: 220276
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)Cc1ccccc1)C2)C)C
• Canonical SMILES: O=C1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3Cc1ccccc1
• InChI: InChI=1S/C17H22N2O/c1-16-9-18-11-17(2,15(16)20)12-19(10-16)14(18)8-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3/t14?,16-,17+
• InChIKey: JGIQGFUXYPATAU-ZXFUBFMLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276186
• PubChem CID: 3592484

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9077352
• LogD (pH = 7.4): 2.9208927
• Log P: 2.9757013
• Molar Refractivity: 79.876 cm^3
• Polarizability: 31.458849 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds