7-(cyclobutylmethyl)-2-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase ID: 526870
• Molecular Formular: C22H31N5
• Molecular Mass: 365.51504
• Monoisotopic Mass: 365.25794602
• SMILES: n1(c(CN2CC3(CN(CC4CCC4)CCC3)CC2)ccc1)c1ncccn1
• Canonical SMILES: C1CC(C1)CN1CCCC2(C1)CCN(C2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C22H31N5/c1-5-19(6-1)15-25-12-3-8-22(17-25)9-14-26(18-22)16-20-7-2-13-27(20)21-23-10-4-11-24-21/h2,4,7,10-11,13,19H,1,3,5-6,8-9,12,14-18H2
• InChIKey: LPKZWKXVCHLBBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(cyclobutylmethyl)-2-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-(cyclobutylmethyl)-2-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(cyclobutylmethyl)-2-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.908379
• LogD (pH = 7.4): 0.12555067
• Log P: 3.3243663
• Molar Refractivity: 120.1655 cm^3
• Polarizability: 42.51695 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.37
• LOG S: -2.52
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5