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

• ChemBase ID: 212127
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(C2N3C[C@@]4(C(=O)[C@@](CN2C4)(C3)CC)CC)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1c[nH]c2c1cc(OC)cc2)CC
• InChI: InChI=1S/C21H27N3O2/c1-4-20-10-23-12-21(5-2,19(20)25)13-24(11-20)18(23)16-9-22-17-7-6-14(26-3)8-15(16)17/h6-9,18,22H,4-5,10-13H2,1-3H3/t18?,20-,21+
• InChIKey: GYHQIXMAMMRAQU-VCSGRIEYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268037
• PubChem CID: 1508327

CALCULATED PROPERTIES

• Acid pKa: 16.051094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6881247
• LogD (pH = 7.4): 3.6924434
• Log P: 3.7459695
• Molar Refractivity: 101.7623 cm^3
• Polarizability: 41.098576 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds