9-(1H-indol-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 621369
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: C12(C(=O)NCCN1C)CCN(Cc1c[nH]c3c1cccc3)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H24N4O/c1-21-11-8-19-17(23)18(21)6-9-22(10-7-18)13-14-12-20-16-5-3-2-4-15(14)16/h2-5,12,20H,6-11,13H2,1H3,(H,19,23)
• InChIKey: KWIJOIABDOKJFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1H-indol-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-(1H-indol-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-(1H-indol-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.378847
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6836984
• LogD (pH = 7.4): -0.9846539
• Log P: 0.9915497
• Molar Refractivity: 92.0126 cm^3
• Polarizability: 36.77346 Å^3
• Polar Surface Area: 51.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.77
• LOG S: -2.14
• Polar Surface Area: 51.37 Å^2
• Rotatable Bonds: 2