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

• ChemBase ID: 721413
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)C3CCCC3)CC2)ccnc1N
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)c1ccnc(n1)N
• InChI: InChI=1S/C18H27N5O/c19-17-20-10-6-15(21-17)22-11-8-18(9-12-22)7-5-16(24)23(13-18)14-3-1-2-4-14/h6,10,14H,1-5,7-9,11-13H2,(H2,19,20,21)
• InChIKey: AWCBUCMFKFLWPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.83134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.52438676
• LogD (pH = 7.4): 1.592441
• Log P: 1.8413421
• Molar Refractivity: 95.6861 cm^3
• Polarizability: 35.626133 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: 1.91
• LOG S: -3.23
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2