2-(3-methoxypropyl)-8-(9H-purin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 734559
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n1c(N2CC3(CN(C(=O)CC3)CCCOC)CCC2)ncc2c1[nH]cn2
• Canonical SMILES: COCCCN1CC2(CCCN(C2)c2ncc3c(n2)[nH]cn3)CCC1=O
• InChI: InChI=1S/C18H26N6O2/c1-26-9-3-8-23-11-18(6-4-15(23)25)5-2-7-24(12-18)17-19-10-14-16(22-17)21-13-20-14/h10,13H,2-9,11-12H2,1H3,(H,19,20,21,22)
• InChIKey: VNPNWWVXIQOCFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-8-(9H-purin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-methoxypropyl)-8-(9H-purin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methoxypropyl)-8-(9H-purin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.529522
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.45671833
• LogD (pH = 7.4): 0.5419215
• Log P: 0.5437206
• Molar Refractivity: 98.877 cm^3
• Polarizability: 37.74484 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.1
• LOG S: -3.21
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 5