8-(4-aminopyrimidin-2-yl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 464268
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: n1c(N2CCC3(CN(C(=O)C3)CC=C(C)C)CC2)nccc1N
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)c1nccc(n1)N)C
• InChI: InChI=1S/C17H25N5O/c1-13(2)4-8-22-12-17(11-15(22)23)5-9-21(10-6-17)16-19-7-3-14(18)20-16/h3-4,7H,5-6,8-12H2,1-2H3,(H2,18,19,20)
• InChIKey: BXUOPFBMYFKPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-aminopyrimidin-2-yl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(4-aminopyrimidin-2-yl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(4-amino-2-pyrimidinyl)-2-(3-methyl-2-buten-1-yl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13872996
• LogD (pH = 7.4): 1.2147801
• Log P: 1.4033177
• Molar Refractivity: 93.7901 cm^3
• Polarizability: 34.268066 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -4.09
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3