4-[(5r,7r)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]benzene-1,2-diol

• ChemBase ID: 196840
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: N12C(N3C[C@@](C1)(C[C@](C3)(C2)C)C)c1cc(c(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1O)C1N2C[C@@]3(CN1C[C@](C2)(C3)C)C
• InChI: InChI=1S/C16H22N2O2/c1-15-6-16(2)9-17(7-15)14(18(8-15)10-16)11-3-4-12(19)13(20)5-11/h3-5,14,19-20H,6-10H2,1-2H3/t14?,15-,16+
• InChIKey: IPFSIPABXFHRSO-MQVJKMGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5r,7r)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]benzene-1,2-diol
• IUPAC Traditional name: 4-[(1r,5R,7S)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]benzene-1,2-diol

Database IDs

• PubChem SID: 164252750
• PubChem CID: 907402

CALCULATED PROPERTIES

• Acid pKa: 9.206004
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.098795
• LogD (pH = 7.4): 2.4500887
• Log P: 2.46396
• Molar Refractivity: 78.2274 cm^3
• Polarizability: 30.812971 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds