9-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 512187
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: c1(c2c(nc(n1)C)CCC2)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: Cc1nc(N2CCC3(CC2)OCCCC3O)c2c(n1)CCC2
• InChI: InChI=1S/C17H25N3O2/c1-12-18-14-5-2-4-13(14)16(19-12)20-9-7-17(8-10-20)15(21)6-3-11-22-17/h15,21H,2-11H2,1H3
• InChIKey: PSGNUSQEMASCPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986244
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.68490696
• LogD (pH = 7.4): 1.6715236
• Log P: 1.7257977
• Molar Refractivity: 86.4148 cm^3
• Polarizability: 32.51974 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -2.67
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 1