N-[(1S,8S)-1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]acetamide

• ChemBase ID: 186056
• Molecular Formular: C12H21N3O
• Molecular Mass: 223.31464
• Monoisotopic Mass: 223.16846231
• SMILES: [C@]12(C([C@@H]3CN(C2)CCN(C1)C3)NC(=O)C)C
• Canonical SMILES: CC(=O)NC1[C@@H]2CN3C[C@@]1(C)CN(C2)CC3
• InChI: InChI=1S/C12H21N3O/c1-9(16)13-11-10-5-14-3-4-15(6-10)8-12(11,2)7-14/h10-11H,3-8H2,1-2H3,(H,13,16)/t10-,11?,12+
• InChIKey: JPPPYUYKCCUCJW-BRPYZKKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,8S)-1-methyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl]acetamide
• IUPAC Traditional name: N-[(1S,3R,8S)-1-methyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl]acetamide

Database IDs

• PubChem SID: 164241966
• PubChem CID: 613960

CALCULATED PROPERTIES

• Acid pKa: 15.988485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8997953
• LogD (pH = 7.4): -2.2043517
• Log P: -0.7293794
• Molar Refractivity: 62.8285 cm^3
• Polarizability: 24.907011 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds