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

• ChemBase ID: 211407
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: c1(c(n(c2c1cccc2)CC)C)C1N2C[C@@]3(C(=O)[C@](C2)(CN1C3)C)C
• Canonical SMILES: CCn1c(C)c(c2c1cccc2)C1N2C[C@]3(CN1C[C@@](C2)(C3=O)C)C
• InChI: InChI=1S/C21H27N3O/c1-5-24-14(2)17(15-8-6-7-9-16(15)24)18-22-10-20(3)11-23(18)13-21(4,12-22)19(20)25/h6-9,18H,5,10-13H2,1-4H3/t18?,20-,21+
• InChIKey: KDJJXXIPQWYZTB-VCSGRIEYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267317
• PubChem CID: 1508331

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6328843
• LogD (pH = 7.4): 3.7263746
• Log P: 3.7945487
• Molar Refractivity: 100.8921 cm^3
• Polarizability: 40.288048 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds