3,7-dimethyl-11-[(6-methylpyridin-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 737177
• Molecular Formular: C18H30N4
• Molecular Mass: 302.4576
• Monoisotopic Mass: 302.24704698
• SMILES: C12(N(CCCN(C1)Cc1nc(ccc1)C)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)Cc1cccc(n1)C
• InChI: InChI=1S/C18H30N4/c1-16-6-4-7-17(19-16)14-22-11-5-10-21(3)18(15-22)8-12-20(2)13-9-18/h4,6-7H,5,8-15H2,1-3H3
• InChIKey: IYALSQAGIMVXOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-11-[(6-methylpyridin-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 3,7-dimethyl-11-[(6-methylpyridin-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 3,7-dimethyl-11-[(6-methylpyridin-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.9680214
• LogD (pH = 7.4): -2.0747187
• Log P: 0.76746637
• Molar Refractivity: 92.7693 cm^3
• Polarizability: 36.44418 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.59
• LOG S: -0.46
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 2