4-(1,3,7-trimethyl-1H-indole-2-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase ID: 340080
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(c1c(C)c2c(n1C)c(C)ccc2)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C20H27N3O3/c1-14-5-4-6-16-15(2)18(22(3)17(14)16)19(24)23-8-10-26-20(12-23)11-21-7-9-25-13-20/h4-6,21H,7-13H2,1-3H3
• InChIKey: SOLMQURLLIYFNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3,7-trimethyl-1H-indole-2-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 4-(1,3,7-trimethylindole-2-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• Synonyms: 4-[(1,3,7-trimethyl-1H-indol-2-yl)carbonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3021481
• LogD (pH = 7.4): 0.18897432
• Log P: 1.7226517
• Molar Refractivity: 101.3061 cm^3
• Polarizability: 39.84353 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.5
• LOG S: -2.23
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 1