6,7-dimethoxy-3-{[(5s,7s)-5,7-dimethyl-6-(thiophen-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]amino}-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 222203
• Molecular Formular: C24H29N3O4S
• Molecular Mass: 455.56976
• Monoisotopic Mass: 455.18787742
• SMILES: C1(N2C[C@]3(C([C@](CN1C3)(C2)C)c1sccc1)C)NC1OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2NC1N2C[C@@]3(CN1C[C@](C2)(C3c1cccs1)C)C
• InChI: InChI=1S/C24H29N3O4S/c1-23-10-26-12-24(2,19(23)16-6-5-9-32-16)13-27(11-23)22(26)25-20-14-7-8-15(29-3)18(30-4)17(14)21(28)31-20/h5-9,19-20,22,25H,10-13H2,1-4H3/t19?,20?,22?,23-,24+
• InChIKey: VDAASHQJDZXXOC-HLZVQCDUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-{[(5s,7s)-5,7-dimethyl-6-(thiophen-2-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]amino}-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 6,7-dimethoxy-3-{[(1r,5R,7S)-5,7-dimethyl-6-(thiophen-2-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]amino}-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164278113
• PubChem CID: 42648974

CALCULATED PROPERTIES

• Acid pKa: 15.727027
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.0650826
• LogD (pH = 7.4): 4.0697837
• Log P: 4.0698442
• Molar Refractivity: 121.8221 cm^3
• Polarizability: 48.04182 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds