11-(1H-indol-2-ylmethyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 733576
• Molecular Formular: C20H30N4
• Molecular Mass: 326.479
• Monoisotopic Mass: 326.24704698
• SMILES: C12(N(CCCN(C1)Cc1[nH]c3c(c1)cccc3)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H30N4/c1-22-12-8-20(9-13-22)16-24(11-5-10-23(20)2)15-18-14-17-6-3-4-7-19(17)21-18/h3-4,6-7,14,21H,5,8-13,15-16H2,1-2H3
• InChIKey: PMFYTNFCALLMHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(1H-indol-2-ylmethyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 11-(1H-indol-2-ylmethyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 11-(1H-indol-2-ylmethyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9922378
• LogD (pH = 7.4): -1.1039696
• Log P: 1.7910599
• Molar Refractivity: 101.8209 cm^3
• Polarizability: 40.852062 Å^3
• Polar Surface Area: 25.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -2.75
• Polar Surface Area: 25.51 Å^2
• Rotatable Bonds: 2