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

• ChemBase ID: 222164
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: c1(c(C2N3C[C@@]4(CN2C[C@](C3)(C4)C)C)ccc(c1OC)OC)C(=O)O
• Canonical SMILES: COc1c(OC)ccc(c1C(=O)O)C1N2C[C@]3(CN1C[C@@](C2)(C3)C)C
• InChI: InChI=1S/C19H26N2O4/c1-18-7-19(2)10-20(8-18)16(21(9-18)11-19)12-5-6-13(24-3)15(25-4)14(12)17(22)23/h5-6,16H,7-11H2,1-4H3,(H,22,23)/t16?,18-,19+
• InChIKey: HIRGVNOZDWXNDM-JLYLLQBASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278074
• PubChem CID: 39377728

CALCULATED PROPERTIES

• Acid pKa: 1.6581922
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.19120948
• LogD (pH = 7.4): -0.99520004
• Log P: -0.09157747
• Molar Refractivity: 94.4482 cm^3
• Polarizability: 36.979687 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds