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

• ChemBase ID: 187108
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: c1(C2N3C[C@@]4(C(=O)[C@](C3)(CN2C4)C)C)c([nH]c2c1cccc2)C
• Canonical SMILES: O=C1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N3O/c1-12-15(13-6-4-5-7-14(13)20-12)16-21-8-18(2)9-22(16)11-19(3,10-21)17(18)23/h4-7,16,20H,8-11H2,1-3H3/t16?,18-,19+
• InChIKey: HWSMNUZKFJXCCS-JLYLLQBASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243018
• PubChem CID: 818064

CALCULATED PROPERTIES

• Acid pKa: 15.948961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.975263
• LogD (pH = 7.4): 3.132888
• Log P: 3.2140648
• Molar Refractivity: 91.2468 cm^3
• Polarizability: 36.679375 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds