10'-ethyl-5',5',7'-trimethyl-2,3,4,9-tetrahydro-4'-azaspiro[pyrido[3,4-b]indole-1,2'-tricyclo[6.3.1.04,12]dodecane]-1'(12'),8',10'-trien-3'-one

• ChemBase ID: 208882
• Molecular Formular: C26H29N3O
• Molecular Mass: 399.52796
• Monoisotopic Mass: 399.23106256
• SMILES: C12(c3[nH]c4c(c3CCN2)cccc4)C(=O)N2c3c1cc(cc3C(CC2(C)C)C)CC
• Canonical SMILES: CCc1cc2C(C)CC(N3c2c(c1)C1(NCCc2c1[nH]c1c2cccc1)C3=O)(C)C
• InChI: InChI=1S/C26H29N3O/c1-5-16-12-19-15(2)14-25(3,4)29-22(19)20(13-16)26(24(29)30)23-18(10-11-27-26)17-8-6-7-9-21(17)28-23/h6-9,12-13,15,27-28H,5,10-11,14H2,1-4H3
• InChIKey: HEHNRBQRNGNKME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10'-ethyl-5',5',7'-trimethyl-2,3,4,9-tetrahydro-4'-azaspiro[pyrido[3,4-b]indole-1,2'-tricyclo[6.3.1.0^4,^1^2]dodecane]-1'(12'),8',10'-trien-3'-one
• IUPAC Traditional name: 10'-ethyl-5',5',7'-trimethyl-2,3,4,9-tetrahydro-4'-azaspiro[pyrido[3,4-b]indole-1,2'-tricyclo[6.3.1.0^4,^1^2]dodecane]-1'(12'),8',10'-trien-3'-one

Database IDs

• PubChem SID: 164264792
• PubChem CID: 2967486

CALCULATED PROPERTIES

• Acid pKa: 16.004858
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.553171
• LogD (pH = 7.4): 4.6282234
• Log P: 4.6936374
• Molar Refractivity: 120.6814 cm^3
• Polarizability: 47.64812 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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