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

• ChemBase ID: 190164
• Molecular Formular: C16H28N2O
• Molecular Mass: 264.40632
• Monoisotopic Mass: 264.22016353
• SMILES: [C@@]12(C(=O)[C@]3(CN(C(N(C1)C3)(C)C)C2)C(C)C)C(C)C
• Canonical SMILES: CC([C@]12CN3C[C@@](C2=O)(CN(C1)C3(C)C)C(C)C)C
• InChI: InChI=1S/C16H28N2O/c1-11(2)15-7-17-9-16(12(3)4,13(15)19)10-18(8-15)14(17,5)6/h11-12H,7-10H2,1-6H3/t15-,16+
• InChIKey: OPNXLNZVQCVBJC-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246074
• PubChem CID: 808569

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9167203
• LogD (pH = 7.4): 2.56794
• Log P: 2.9162624
• Molar Refractivity: 78.6332 cm^3
• Polarizability: 31.144346 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