7-[(3-methylphenyl)methyl]-2-(pyrimidin-2-yl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 723431
• Molecular Formular: C20H26N4
• Molecular Mass: 322.44724
• Monoisotopic Mass: 322.21574685
• SMILES: N1(c2ncccn2)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)c1ncccn1
• InChI: InChI=1S/C20H26N4/c1-17-5-2-6-18(13-17)14-23-11-3-7-20(15-23)8-12-24(16-20)19-21-9-4-10-22-19/h2,4-6,9-10,13H,3,7-8,11-12,14-16H2,1H3
• InChIKey: DIOMLRSXTSXCFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-methylphenyl)methyl]-2-(pyrimidin-2-yl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(3-methylphenyl)methyl]-2-(pyrimidin-2-yl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(3-methylbenzyl)-2-(2-pyrimidinyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.446097
• LogD (pH = 7.4): 2.0637994
• Log P: 3.6222422
• Molar Refractivity: 99.5323 cm^3
• Polarizability: 37.69687 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.71
• LOG S: -3.71
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3