9-(2-amino-6-methoxypyrimidin-4-yl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 507158
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCc3ccccc3)CC2)cc(nc1N)OC
• Canonical SMILES: COc1nc(N)nc(c1)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C22H29N5O2/c1-29-19-15-18(24-21(23)25-19)26-13-10-22(11-14-26)9-7-20(28)27(16-22)12-8-17-5-3-2-4-6-17/h2-6,15H,7-14,16H2,1H3,(H2,23,24,25)
• InChIKey: LXDSGXFWRHSNMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-amino-6-methoxypyrimidin-4-yl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2-amino-6-methoxypyrimidin-4-yl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(2-amino-6-methoxypyrimidin-4-yl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.355614
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6119133
• LogD (pH = 7.4): 2.8156028
• Log P: 2.9365609
• Molar Refractivity: 115.4172 cm^3
• Polarizability: 42.940037 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -5.0
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 5