1-(1H-1,3-benzodiazol-2-ylmethyl)-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 566000
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: c1(nc2c([nH]1)cccc2)CN1C2(CCN(c3ncccn3)CC2)CCC1
• Canonical SMILES: c1cnc(nc1)N1CCC2(CC1)CCCN2Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N6/c1-2-6-17-16(5-1)23-18(24-17)15-26-12-3-7-20(26)8-13-25(14-9-20)19-21-10-4-11-22-19/h1-2,4-6,10-11H,3,7-9,12-15H2,(H,23,24)
• InChIKey: VHHQRJGRSIAXGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-ylmethyl)-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-ylmethyl)-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• Synonyms: 1-(1H-benzimidazol-2-ylmethyl)-8-(2-pyrimidinyl)-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19629085
• LogD (pH = 7.4): 1.566679
• Log P: 2.2768354
• Molar Refractivity: 102.8287 cm^3
• Polarizability: 40.248814 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.51
• LOG S: -3.73
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3