2-[3-(dimethylamino)propyl]-9-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 654597
• Molecular Formular: C22H37N5O
• Molecular Mass: 387.56208
• Monoisotopic Mass: 387.29981083
• SMILES: c1(c(c(nc(n1)C)C)CC)N1CCC2(CN(C(=O)CC2)CCCN(C)C)CC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCC2(CC1)CCC(=O)N(C2)CCCN(C)C)C
• InChI: InChI=1S/C22H37N5O/c1-6-19-17(2)23-18(3)24-21(19)26-14-10-22(11-15-26)9-8-20(28)27(16-22)13-7-12-25(4)5/h6-16H2,1-5H3
• InChIKey: XZDPTROSMISBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)propyl]-9-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[3-(dimethylamino)propyl]-9-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[3-(dimethylamino)propyl]-9-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1122544
• LogD (pH = 7.4): 0.56385857
• Log P: 2.546173
• Molar Refractivity: 116.3691 cm^3
• Polarizability: 43.867317 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.41
• LOG S: -4.08
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6