6-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase ID: 707762
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c12c3c([nH]c1ccc(C(=O)N1CC4(OCC1)CNCCOC4)c2)CCCC3
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCCCc1[nH]2)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C21H27N3O3/c25-20(24-8-10-27-21(13-24)12-22-7-9-26-14-21)15-5-6-19-17(11-15)16-3-1-2-4-18(16)23-19/h5-6,11,22-23H,1-4,7-10,12-14H2
• InChIKey: SJTXKKIRZCBFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC Traditional name: 3-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-6,7,8,9-tetrahydro-5H-carbazole
• Synonyms: 6-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-ylcarbonyl)-2,3,4,9-tetrahydro-1H-carbazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.824427
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2563204
• LogD (pH = 7.4): 0.23480196
• Log P: 1.7684796
• Molar Refractivity: 103.9632 cm^3
• Polarizability: 41.026203 Å^3
• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.24
• LOG S: -2.95
• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 1