2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

• ChemBase ID: 191407
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CN1CCC2(CC1)OCCO2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CN1CCC2(CC1)OCCO2
• InChI: InChI=1S/C21H27N3O4/c1-26-15-2-3-18-16(12-15)17-13-24(7-4-19(17)22-18)20(25)14-23-8-5-21(6-9-23)27-10-11-28-21/h2-3,12,22H,4-11,13-14H2,1H3
• InChIKey: LVLUOFGFOOIJNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC Traditional name: 2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone

Database IDs

• PubChem SID: 164247317
• PubChem CID: 1769802

CALCULATED PROPERTIES

• Acid pKa: 15.842874
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.76356477
• LogD (pH = 7.4): 0.9265642
• Log P: 1.3691046
• Molar Refractivity: 105.0459 cm^3
• Polarizability: 42.07306 Å^3
• Polar Surface Area: 67.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds