3-[(5r,7s)-2,5,7-trimethyl-6-oxo-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]propanoic acid

• ChemBase ID: 184453
• Molecular Formular: C14H22N2O3
• Molecular Mass: 266.33608
• Monoisotopic Mass: 266.16304257
• SMILES: [C@@]12(C(=O)[C@]3(CN([C@@](N(C3)C1)(CCC(=O)O)C)C2)C)C
• Canonical SMILES: OC(=O)CC[C@]1(C)N2C[C@]3(CN1C[C@@](C2)(C3=O)C)C
• InChI: InChI=1S/C14H22N2O3/c1-12-6-15-8-13(2,11(12)19)9-16(7-12)14(15,3)5-4-10(17)18/h4-9H2,1-3H3,(H,17,18)/t12-,13+,14-
• InChIKey: UJWFYGNCEKEHLS-BTTYYORXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5r,7s)-2,5,7-trimethyl-6-oxo-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]propanoic acid
• IUPAC Traditional name: 3-[(5r,7s)-2,5,7-trimethyl-6-oxo-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]propanoic acid

Database IDs

• PubChem SID: 164240363
• PubChem CID: 750268

CALCULATED PROPERTIES

• Acid pKa: 3.3911824
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3369409
• LogD (pH = 7.4): -1.6881443
• Log P: -1.3416957
• Molar Refractivity: 71.0692 cm^3
• Polarizability: 27.991154 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds