9-(5-methoxy-1H-indole-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 623298
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C19H24N4O3/c1-22-10-7-20-18(25)19(22)5-8-23(9-6-19)17(24)16-12-13-11-14(26-2)3-4-15(13)21-16/h3-4,11-12,21H,5-10H2,1-2H3,(H,20,25)
• InChIKey: UVHCAZVPQNTRBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(5-methoxy-1H-indole-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-(5-methoxy-1H-indole-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[(5-methoxy-1H-indol-2-yl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.63931
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1909654
• LogD (pH = 7.4): 0.01673189
• Log P: 0.11047518
• Molar Refractivity: 98.6824 cm^3
• Polarizability: 38.73836 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.01
• LOG S: -2.25
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 2