2-(1H-1,3-benzodiazol-2-ylmethyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 482142
• Molecular Formular: C24H29FN4O
• Molecular Mass: 408.5116632
• Monoisotopic Mass: 408.23253979
• SMILES: n1c([nH]c2c1cccc2)CN1CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)Cc1nc2c([nH]1)cccc2)F
• InChI: InChI=1S/C24H29FN4O/c1-30-19-7-8-20(25)18(13-19)14-28-11-4-9-24(16-28)10-12-29(17-24)15-23-26-21-5-2-3-6-22(21)27-23/h2-3,5-8,13H,4,9-12,14-17H2,1H3,(H,26,27)
• InChIKey: HBSDGYCMKJUUGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-ylmethyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-ylmethyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 2-(1H-benzimidazol-2-ylmethyl)-7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.069547124
• LogD (pH = 7.4): 2.4220057
• Log P: 3.5313532
• Molar Refractivity: 116.912 cm^3
• Polarizability: 46.419586 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.44
• LOG S: -3.26
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 4