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

• ChemBase ID: 791748
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: N1(C(=O)C(CC2(C1)CCN(c1nc(ccn1)N)CC2)c1ccccc1)C1CC1
• Canonical SMILES: O=C1C(CC2(CN1C1CC1)CCN(CC2)c1nccc(n1)N)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c23-19-8-11-24-21(25-19)26-12-9-22(10-13-26)14-18(16-4-2-1-3-5-16)20(28)27(15-22)17-6-7-17/h1-5,8,11,17-18H,6-7,9-10,12-15H2,(H2,23,24,25)
• InChIKey: VORNEGLUTQKUOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.364406
• LogD (pH = 7.4): 2.4404562
• Log P: 2.628995
• Molar Refractivity: 111.1536 cm^3
• Polarizability: 41.526974 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: 3.34
• LOG S: -4.8
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3