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

• ChemBase ID: 351255
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(c1nc(ccn1)N)CC2)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)c1nccc(n1)N
• InChI: InChI=1S/C20H25N5O/c1-24-14-20(13-16(18(24)26)15-5-3-2-4-6-15)8-11-25(12-9-20)19-22-10-7-17(21)23-19/h2-7,10,16H,8-9,11-14H2,1H3,(H2,21,22,23)
• InChIKey: XVUKXGZMLJNEJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.89884156
• LogD (pH = 7.4): 1.9748915
• Log P: 2.1634305
• Molar Refractivity: 103.9424 cm^3
• Polarizability: 38.57247 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -4.3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2