1,4-dimethyl-9-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 649427
• Molecular Formular: C22H35N5
• Molecular Mass: 369.5468
• Monoisotopic Mass: 369.28924615
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CC(Cn1c(CN2CCC3(CC2)CN(C)CCN3C)nc2c1cccc2)C
• InChI: InChI=1S/C22H35N5/c1-18(2)15-27-20-8-6-5-7-19(20)23-21(27)16-26-11-9-22(10-12-26)17-24(3)13-14-25(22)4/h5-8,18H,9-17H2,1-4H3
• InChIKey: MWKUNRMXDNMDJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-9-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 1,4-dimethyl-9-{[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 9-[(1-isobutyl-1H-benzimidazol-2-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.6752625
• LogD (pH = 7.4): 0.32448235
• Log P: 2.5397408
• Molar Refractivity: 112.8699 cm^3
• Polarizability: 45.38134 Å^3
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.66
• LOG S: -4.01
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 4