3-{2,2-dimethyl-4-[(5r,7r)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]oxan-4-yl}propanenitrile

• ChemBase ID: 220491
• Molecular Formular: C20H33N3O
• Molecular Mass: 331.49552
• Monoisotopic Mass: 331.26236269
• SMILES: N12C(N3C[C@](C1)(C[C@](C2)(C3)C)C)C1(CC(OCC1)(C)C)CCC#N
• Canonical SMILES: N#CCCC1(CCOC(C1)(C)C)C1N2C[C@]3(CN1C[C@@](C2)(C3)C)C
• InChI: InChI=1S/C20H33N3O/c1-17(2)10-20(6-5-8-21,7-9-24-17)16-22-12-18(3)11-19(4,14-22)15-23(16)13-18/h16H,5-7,9-15H2,1-4H3/t16?,18-,19+,20?
• InChIKey: HQKNMQSCTTUDNB-JUNHRQJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,2-dimethyl-4-[(5r,7r)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]oxan-4-yl}propanenitrile
• IUPAC Traditional name: 3-{2,2-dimethyl-4-[(1s,5R,7S)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]oxan-4-yl}propanenitrile

Database IDs

• PubChem SID: 164276401
• PubChem CID: 17572296

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5091947
• LogD (pH = 7.4): 2.144245
• Log P: 2.4704013
• Molar Refractivity: 96.2483 cm^3
• Polarizability: 38.23936 Å^3
• Polar Surface Area: 39.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds