3-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 612051
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)CCc1c(nc(nc1C)O)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCCNC2=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C19H29N5O3/c1-13-15(14(2)22-18(27)21-13)5-6-16(25)24-11-7-19(8-12-24)17(26)20-9-4-10-23(19)3/h4-12H2,1-3H3,(H,20,26)(H,21,22,27)
• InChIKey: YRSPZPBXIULMHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 3-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 3-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.278034
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7857041
• LogD (pH = 7.4): -1.0655696
• Log P: -0.5514722
• Molar Refractivity: 102.5472 cm^3
• Polarizability: 39.144848 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.63
• LOG S: -1.85
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 3