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

• ChemBase ID: 212507
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: c1(C2N3C[C@]4(C(=O)[C@](CN2C4)(C3)CCC)C)cn(c2c1cccc2)CC
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1cn(c2c1cccc2)CC)C
• InChI: InChI=1S/C22H29N3O/c1-4-10-22-14-24-12-21(3,20(22)26)13-25(15-22)19(24)17-11-23(5-2)18-9-7-6-8-16(17)18/h6-9,11,19H,4-5,10,12-15H2,1-3H3/t19?,21-,22+
• InChIKey: VLWVBWLKMHFQID-XDNSSPFJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268417
• PubChem CID: 4965069

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3044388
• LogD (pH = 7.4): 4.4131026
• Log P: 4.4841247
• Molar Refractivity: 104.9444 cm^3
• Polarizability: 42.21641 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (2:1)
• Classification: Derivatives & analogs of Natural Compounds