9-(2,3-dimethyl-1H-indole-7-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 405021
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CCC2(C(=O)NCCN2C)CC1)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C20H26N4O2/c1-13-14(2)22-17-15(13)5-4-6-16(17)18(25)24-10-7-20(8-11-24)19(26)21-9-12-23(20)3/h4-6,22H,7-12H2,1-3H3,(H,21,26)
• InChIKey: ZFBZSUPVRMEZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2,3-dimethyl-1H-indole-7-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-(2,3-dimethyl-1H-indole-7-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.059221
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18259268
• LogD (pH = 7.4): 0.978635
• Log P: 1.061128
• Molar Refractivity: 102.5326 cm^3
• Polarizability: 39.744083 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.37
• LOG S: -2.1
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 1