2-butyl-8-(6-methyl-2-propylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 659373
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: c1(nc(nc(c1)C)CCC)N1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)c2cc(C)nc(n2)CCC)CCC1=O
• InChI: InChI=1S/C21H34N4O/c1-4-6-12-25-16-21(11-9-20(25)26)10-7-13-24(15-21)19-14-17(3)22-18(23-19)8-5-2/h14H,4-13,15-16H2,1-3H3
• InChIKey: SCMVXHYYSFLBCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-8-(6-methyl-2-propylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-butyl-8-(6-methyl-2-propylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-butyl-8-(6-methyl-2-propyl-4-pyrimidinyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7368484
• LogD (pH = 7.4): 3.9332676
• Log P: 4.0305853
• Molar Refractivity: 106.7899 cm^3
• Polarizability: 40.57536 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.79
• LOG S: -5.05
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6