2-methyl-1-(2-oxo-2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}ethyl)-1H-indole-3-carbonitrile

• ChemBase ID: 502969
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: N#Cc1c(C)n(c2c1cccc2)CC(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C20H23N5O2/c1-14-16(12-21)15-4-2-3-5-17(15)25(14)13-18(26)24-10-6-20(7-11-24)19(27)22-8-9-23-20/h2-5,23H,6-11,13H2,1H3,(H,22,27)
• InChIKey: RIKGZCABGJOCMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(2-oxo-2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}ethyl)-1H-indole-3-carbonitrile
• IUPAC Traditional name: 2-methyl-1-(2-oxo-2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}ethyl)indole-3-carbonitrile
• Synonyms: 2-methyl-1-[2-oxo-2-(5-oxo-1,4,9-triazaspiro[5.5]undec-9-yl)ethyl]-1H-indole-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.654366
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6270809
• LogD (pH = 7.4): -0.1457677
• Log P: 0.06483137
• Molar Refractivity: 101.6434 cm^3
• Polarizability: 40.029373 Å^3
• Polar Surface Area: 90.16 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: 0.56
• LOG S: -2.61
• Polar Surface Area: 90.16 Å^2
• Rotatable Bonds: 2