2,3-dimethoxy-6-[(5s,7s)-5,7-dimethyl-6-oxo-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]benzoic acid

• ChemBase ID: 222033
• Molecular Formular: C19H24N2O5
• Molecular Mass: 360.40426
• Monoisotopic Mass: 360.16852188
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C3)C1)c1c(c(c(cc1)OC)OC)C(=O)O)C2)C)C
• Canonical SMILES: COc1c(OC)ccc(c1C(=O)O)C1N2C[C@]3(CN1C[C@@](C2)(C3=O)C)C
• InChI: InChI=1S/C19H24N2O5/c1-18-7-20-9-19(2,17(18)24)10-21(8-18)15(20)11-5-6-12(25-3)14(26-4)13(11)16(22)23/h5-6,15H,7-10H2,1-4H3,(H,22,23)/t15?,18-,19+
• InChIKey: KAJCQPVQGSBSRM-QNBRMCRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-6-[(5s,7s)-5,7-dimethyl-6-oxo-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]benzoic acid
• IUPAC Traditional name: 2,3-dimethoxy-6-[(1r,5R,7S)-5,7-dimethyl-6-oxo-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]benzoic acid

Database IDs

• PubChem SID: 164277943
• PubChem CID: 39377573

CALCULATED PROPERTIES

• Acid pKa: 1.4067096
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.26384622
• LogD (pH = 7.4): -1.1843971
• Log P: -0.0034807322
• Molar Refractivity: 95.1932 cm^3
• Polarizability: 37.082413 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds