2-[(2-ethylpyrimidin-5-yl)methyl]-7-(3-methylbenzoyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 486785
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: N1(C(=O)c2cc(ccc2)C)CC2(CN(Cc3cnc(nc3)CC)CC2)CCC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC2(C1)CCCN(C2)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C23H30N4O/c1-3-21-24-13-19(14-25-21)15-26-11-9-23(16-26)8-5-10-27(17-23)22(28)20-7-4-6-18(2)12-20/h4,6-7,12-14H,3,5,8-11,15-17H2,1-2H3
• InChIKey: KXOOUGLDYXMXAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-ethylpyrimidin-5-yl)methyl]-7-(3-methylbenzoyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-[(2-ethylpyrimidin-5-yl)methyl]-7-(3-methylbenzoyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[(2-ethylpyrimidin-5-yl)methyl]-7-(3-methylbenzoyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8119896
• LogD (pH = 7.4): 2.5816288
• Log P: 3.2528079
• Molar Refractivity: 113.2808 cm^3
• Polarizability: 42.978382 Å^3
• Polar Surface Area: 49.33 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: 1.51
• LOG S: -3.25
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4