4-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 701383
• Molecular Formular: C18H27N7O2
• Molecular Mass: 373.45268
• Monoisotopic Mass: 373.22262314
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: Cc1nc2n(n1)c(O)cc(n2)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C18H27N7O2/c1-13-19-17-20-14(10-16(27)25(17)21-13)11-24-9-8-23(3)18(12-24)5-4-15(26)22(2)7-6-18/h10,27H,4-9,11-12H2,1-3H3
• InChIKey: UIAIDWUPNCQFGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[(7-hydroxy-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.396545
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.989784
• LogD (pH = 7.4): -1.2352389
• Log P: -0.87730986
• Molar Refractivity: 113.1449 cm^3
• Polarizability: 38.825657 Å^3
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.0
• LOG S: -2.38
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 2