2-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 692723
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)CCc2c(nc(nc2C)O)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H30N4O3/c1-13(2)24-10-5-8-20(18(24)26)9-11-23(12-20)17(25)7-6-16-14(3)21-19(27)22-15(16)4/h13H,5-12H2,1-4H3,(H,21,22,27)
• InChIKey: BGXZIEASDDRUPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1357075
• LogD (pH = 7.4): 1.1357144
• Log P: 1.135715
• Molar Refractivity: 103.1367 cm^3
• Polarizability: 39.450066 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.16
• LOG S: -3.1
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4