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

• ChemBase ID: 212697
• Molecular Formular: C26H29N3O
• Molecular Mass: 399.52796
• Monoisotopic Mass: 399.23106256
• SMILES: c1(C2N3C[C@@]4(C(=O)[C@@](CN2C4)(C3)CC)C)cn(c2c1cccc2)Cc1ccccc1
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1cn(c2c1cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C26H29N3O/c1-3-26-17-28-15-25(2,24(26)30)16-29(18-26)23(28)21-14-27(13-19-9-5-4-6-10-19)22-12-8-7-11-20(21)22/h4-12,14,23H,3,13,15-18H2,1-2H3/t23?,25-,26+
• InChIKey: VFPSTOILJVMHSE-VORXZUAXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268607
• PubChem CID: 4965660

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.248325
• LogD (pH = 7.4): 5.3394747
• Log P: 5.4072213
• Molar Refractivity: 120.2074 cm^3
• Polarizability: 48.158558 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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