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

• ChemBase ID: 374815
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CC3OCCC3)CC2)ccnc1N
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)c1ccnc(n1)N
• InChI: InChI=1S/C18H27N5O2/c19-17-20-8-4-15(21-17)22-9-6-18(7-10-22)5-3-16(24)23(13-18)12-14-2-1-11-25-14/h4,8,14H,1-3,5-7,9-13H2,(H2,19,20,21)
• InChIKey: SGQZCPOHRLUBAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.83134
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.41172558
• LogD (pH = 7.4): 0.6563281
• Log P: 0.9052293
• Molar Refractivity: 97.5276 cm^3
• Polarizability: 36.33879 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.43
• LOG S: -2.09
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 3