(5s,7s)-5-ethyl-2-(1-ethyl-2-methyl-1H-indol-3-yl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 212378
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: c1(c(n(c2c1cccc2)CC)C)C1N2C[C@@]3(C(=O)[C@@](CN1C3)(C2)CC)C
• Canonical SMILES: CCn1c(C)c(c2c1cccc2)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)CC)C
• InChI: InChI=1S/C22H29N3O/c1-5-22-13-23-11-21(4,20(22)26)12-24(14-22)19(23)18-15(3)25(6-2)17-10-8-7-9-16(17)18/h7-10,19H,5-6,11-14H2,1-4H3/t19?,21-,22+
• InChIKey: QWMMTCFIMJBDET-XDNSSPFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-5-ethyl-2-(1-ethyl-2-methyl-1H-indol-3-yl)-7-methyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1S,5S,7R)-5-ethyl-2-(1-ethyl-2-methylindol-3-yl)-7-methyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164268288
• PubChem CID: 4964785

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8950996
• LogD (pH = 7.4): 4.137002
• Log P: 4.2391176
• Molar Refractivity: 105.4931 cm^3
• Polarizability: 42.134323 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds