8-(4-aminopyrimidin-2-yl)-2-benzyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 647040
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(nc(ccn1)N)N1CC2(CN(C(=O)CC2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccc1)CCCN(C2)c1nccc(n1)N
• InChI: InChI=1S/C20H25N5O/c21-17-8-11-22-19(23-17)24-12-4-9-20(14-24)10-7-18(26)25(15-20)13-16-5-2-1-3-6-16/h1-3,5-6,8,11H,4,7,9-10,12-15H2,(H2,21,22,23)
• InChIKey: OYQJPMYSCMRQDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-aminopyrimidin-2-yl)-2-benzyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(4-aminopyrimidin-2-yl)-2-benzyl-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(4-amino-2-pyrimidinyl)-2-benzyl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1045921
• LogD (pH = 7.4): 2.1804633
• Log P: 2.3670208
• Molar Refractivity: 103.7315 cm^3
• Polarizability: 38.57197 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: 3.13
• LOG S: -4.44
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3