9-[2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)acetyl]-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 579640
• Molecular Formular: C18H27N5O4
• Molecular Mass: 377.43808
• Monoisotopic Mass: 377.20630437
• SMILES: [nH]1c(nc(cc1=O)CC(=O)N1CCC2(CN(C(=O)CC2)CC(O)C)CC1)N
• Canonical SMILES: CC(CN1CC2(CCN(CC2)C(=O)Cc2cc(=O)[nH]c(n2)N)CCC1=O)O
• InChI: InChI=1S/C18H27N5O4/c1-12(24)10-23-11-18(3-2-15(23)26)4-6-22(7-5-18)16(27)9-13-8-14(25)21-17(19)20-13/h8,12,24H,2-7,9-11H2,1H3,(H3,19,20,21,25)
• InChIKey: ISPFJQCCRBQOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)acetyl]-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[2-(2-amino-6-oxo-1H-pyrimidin-4-yl)acetyl]-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)acetyl]-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.141184
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9940195
• LogD (pH = 7.4): -1.9809834
• Log P: -1.9737761
• Molar Refractivity: 99.4918 cm^3
• Polarizability: 37.66695 Å^3
• Polar Surface Area: 128.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.99
• LOG S: -2.42
• Polar Surface Area: 132.62 Å^2
• Rotatable Bonds: 4