9-(6-aminopyrimidin-4-yl)-2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 522899
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: N1(C(=O)C(CC2(C1)CCN(c1cc(ncn1)N)CC2)c1ccccc1)C1CC1
• Canonical SMILES: O=C1C(CC2(CN1C1CC1)CCN(CC2)c1ncnc(c1)N)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c23-19-12-20(25-15-24-19)26-10-8-22(9-11-26)13-18(16-4-2-1-3-5-16)21(28)27(14-22)17-6-7-17/h1-5,12,15,17-18H,6-11,13-14H2,(H2,23,24,25)
• InChIKey: LLHFFQYLYLDXBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(6-aminopyrimidin-4-yl)-2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(6-aminopyrimidin-4-yl)-2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(6-amino-4-pyrimidinyl)-2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Log P: 2.5446665
• Molar Refractivity: 111.5211 cm^3
• Polarizability: 41.522717 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.005005
• LogD (pH = 7.4): 2.3269742

供应商提供(Chembridge)

• Log P: 2.38
• LOG S: -3.98
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1