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

• ChemBase ID: 194615
• Molecular Formular: C29H35N3O
• Molecular Mass: 441.6077
• Monoisotopic Mass: 441.27801276
• SMILES: c1(C2N3C[C@]4(C(=O)[C@](CN2C4)(C3)CCC)CCC)cn(c2c1cccc2)Cc1ccccc1
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1cn(c2c1cccc2)Cc1ccccc1)CCC
• InChI: InChI=1S/C29H35N3O/c1-3-14-28-18-31-20-29(15-4-2,27(28)33)21-32(19-28)26(31)24-17-30(16-22-10-6-5-7-11-22)25-13-9-8-12-23(24)25/h5-13,17,26H,3-4,14-16,18-21H2,1-2H3/t26?,28-,29+
• InChIKey: ZPBQCLUBPZMSQF-CSDGHANUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250525
• PubChem CID: 1414602

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.314016
• LogD (pH = 7.4): 6.6193123
• Log P: 6.740927
• Molar Refractivity: 134.0104 cm^3
• Polarizability: 53.698875 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds