11-[(3,4-dimethylphenyl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 679376
• Molecular Formular: C20H33N3
• Molecular Mass: 315.49612
• Monoisotopic Mass: 315.26744807
• SMILES: C12(N(CCCN(C1)Cc1cc(c(cc1)C)C)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H33N3/c1-17-6-7-19(14-18(17)2)15-23-11-5-10-22(4)20(16-23)8-12-21(3)13-9-20/h6-7,14H,5,8-13,15-16H2,1-4H3
• InChIKey: BHHSCJYVKCTHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-[(3,4-dimethylphenyl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 11-[(3,4-dimethylphenyl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 11-(3,4-dimethylbenzyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.296176
• LogD (pH = 7.4): -0.36187178
• Log P: 2.7991395
• Molar Refractivity: 100.9393 cm^3
• Polarizability: 39.14122 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.54
• LOG S: -3.52
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 2