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

• ChemBase ID: 212541
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: c1(c(n(c2c1cccc2)CC)C)C1N2C[C@@]3(C(=O)[C@](C2)(CN1C3)CC)CC
• Canonical SMILES: CCn1c(C)c(c2c1cccc2)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)CC)CC
• InChI: InChI=1S/C23H31N3O/c1-5-22-12-24-14-23(6-2,21(22)27)15-25(13-22)20(24)19-16(4)26(7-3)18-11-9-8-10-17(18)19/h8-11,20H,5-7,12-15H2,1-4H3/t20?,22-,23+
• InChIKey: KRYFHYSXWHRZKT-BRTIRZTQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268451
• PubChem CID: 4965163

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1501372
• LogD (pH = 7.4): 4.532444
• Log P: 4.6836863
• Molar Refractivity: 110.0941 cm^3
• Polarizability: 43.98066 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds