2-(3-methoxypropyl)-9-(6-methyl-2-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 421710
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC2(CC1)CCC(=O)N(C2)CCCOC
• InChI: InChI=1S/C21H34N4O2/c1-4-6-18-22-17(2)15-19(23-18)24-12-9-21(10-13-24)8-7-20(26)25(16-21)11-5-14-27-3/h15H,4-14,16H2,1-3H3
• InChIKey: HTIQSLRUSVAZCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-9-(6-methyl-2-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-methoxypropyl)-9-(6-methyl-2-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methoxypropyl)-9-(6-methyl-2-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2764598
• LogD (pH = 7.4): 2.4770648
• Log P: 2.5754027
• Molar Refractivity: 108.9792 cm^3
• Polarizability: 41.2725 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -3.93
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7