3-(1H-indol-7-ylmethyl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 764546
• Molecular Formular: C20H30N4
• Molecular Mass: 326.479
• Monoisotopic Mass: 326.24704698
• SMILES: C12(N(CCCN(C1)C)C)CCN(Cc1c3[nH]ccc3ccc1)CC2
• Canonical SMILES: CN1CCCN(C2(C1)CCN(CC2)Cc1cccc2c1[nH]cc2)C
• InChI: InChI=1S/C20H30N4/c1-22-11-4-12-23(2)20(16-22)8-13-24(14-9-20)15-18-6-3-5-17-7-10-21-19(17)18/h3,5-7,10,21H,4,8-9,11-16H2,1-2H3
• InChIKey: SWSQCBRGQLSQEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-7-ylmethyl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 3-(1H-indol-7-ylmethyl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 3-(1H-indol-7-ylmethyl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• Polarizability: 40.851837 Å^3
• Polar Surface Area: 25.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.126284
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.412713
• LogD (pH = 7.4): -1.3081211
• Log P: 1.8710587
• Molar Refractivity: 101.9434 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 25.51 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -2.71