4-(1,7-dimethyl-1H-indole-2-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 514881
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C22H30N4O2/c1-16-6-5-7-17-14-18(25(4)20(16)17)21(28)26-13-12-24(3)22(15-26)9-8-19(27)23(2)11-10-22/h5-7,14H,8-13,15H2,1-4H3
• InChIKey: ZWBYIBYUDMPLOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,7-dimethyl-1H-indole-2-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-(1,7-dimethylindole-2-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.76895154
• LogD (pH = 7.4): 0.9296561
• Log P: 1.3902557
• Molar Refractivity: 111.4926 cm^3
• Polarizability: 43.432426 Å^3
• Polar Surface Area: 48.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.12
• LOG S: -2.94
• Polar Surface Area: 48.79 Å^2
• Rotatable Bonds: 1