3-[(5r,7r)-2,5,7-trimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]propanoic acid

• ChemBase ID: 222079
• Molecular Formular: C14H24N2O2
• Molecular Mass: 252.35256
• Monoisotopic Mass: 252.18377802
• SMILES: C1(N2C[C@]3(CN1C[C@@](C2)(C3)C)C)(CCC(=O)O)C
• Canonical SMILES: OC(=O)CCC1(C)N2C[C@@]3(CN1C[C@](C2)(C3)C)C
• InChI: InChI=1S/C14H24N2O2/c1-12-6-13(2)9-15(7-12)14(3,5-4-11(17)18)16(8-12)10-13/h4-10H2,1-3H3,(H,17,18)/t12-,13+,14?
• InChIKey: CBZYUTLMSZQFQH-PBWFPOADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5r,7r)-2,5,7-trimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]propanoic acid
• IUPAC Traditional name: 3-[(1r,5R,7S)-2,5,7-trimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]propanoic acid

Database IDs

• PubChem SID: 164277989
• PubChem CID: 39377631

CALCULATED PROPERTIES

• Acid pKa: 3.7697613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2786978
• LogD (pH = 7.4): -1.3986953
• Log P: -1.2537559
• Molar Refractivity: 70.3242 cm^3
• Polarizability: 27.894623 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds