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

• ChemBase ID: 196659
• Molecular Formular: C27H31N3O
• Molecular Mass: 413.55454
• Monoisotopic Mass: 413.24671263
• SMILES: c1(C2N3C[C@]4(C(=O)[C@](CN2C4)(C3)CCC)C)cn(c2c1cccc2)Cc1ccccc1
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1cn(c2c1cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C27H31N3O/c1-3-13-27-18-29-16-26(2,25(27)31)17-30(19-27)24(29)22-15-28(14-20-9-5-4-6-10-20)23-12-8-7-11-21(22)23/h4-12,15,24H,3,13-14,16-19H2,1-2H3/t24?,26-,27+
• InChIKey: WSUXWWCNWWZCRN-AHQDKWRSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252569
• PubChem CID: 1505519

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.659915
• LogD (pH = 7.4): 5.7787766
• Log P: 5.85179
• Molar Refractivity: 124.8084 cm^3
• Polarizability: 50.00531 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds