8-{5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl}-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 838199
• Molecular Formular: C16H23N7O2
• Molecular Mass: 345.39952
• Monoisotopic Mass: 345.19132301
• SMILES: n1c(cc2n(c1N)cnn2)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)c2nc(N)n3c(c2)nnc3)CCC1=O
• InChI: InChI=1S/C16H23N7O2/c17-15-19-12(8-13-20-18-11-23(13)15)21-5-1-3-16(9-21)4-2-14(25)22(10-16)6-7-24/h8,11,24H,1-7,9-10H2,(H2,17,19)
• InChIKey: BTKGIYNZKWPWEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl}-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-{5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl}-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(5-amino[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574227
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.6205323
• LogD (pH = 7.4): -1.5829184
• Log P: -1.4910822
• Molar Refractivity: 96.5648 cm^3
• Polarizability: 34.50588 Å^3
• Polar Surface Area: 112.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.62
• LOG S: -1.65
• Polar Surface Area: 112.88 Å^2
• Rotatable Bonds: 3