3-(3,4,5-trimethoxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propan-1-one

• ChemBase ID: 189491
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)C(=O)CCc1cc(c(c(c1)OC)OC)OC)(C)C
• Canonical SMILES: COc1cc(CCC(=O)n2nc(c3c2C[C@@H]2[C@H]3C2(C)C)C)cc(c1OC)OC
• InChI: InChI=1S/C22H28N2O4/c1-12-19-15(11-14-20(19)22(14,2)3)24(23-12)18(25)8-7-13-9-16(26-4)21(28-6)17(10-13)27-5/h9-10,14,20H,7-8,11H2,1-6H3/t14-,20-/m1/s1
• InChIKey: CBLRPGQIARSWER-JLTOFOAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4,5-trimethoxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl]propan-1-one
• IUPAC Traditional name: 3-(3,4,5-trimethoxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl]propan-1-one

Database IDs

• PubChem SID: 164245401
• PubChem CID: 1795458

CALCULATED PROPERTIES

• Acid pKa: 19.333342
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5590906
• LogD (pH = 7.4): 2.5590928
• Log P: 2.5590928
• Molar Refractivity: 106.9501 cm^3
• Polarizability: 41.07346 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds