9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 547472
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: c1(c(nn(c1)C)C)CN1CCC2(CN(C(=O)CC2)[C@@H]2CC[C@H](CC2)O)CC1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)Cc2cn(nc2C)C)CCC1=O
• InChI: InChI=1S/C21H34N4O2/c1-16-17(13-23(2)22-16)14-24-11-9-21(10-12-24)8-7-20(27)25(15-21)18-3-5-19(26)6-4-18/h13,18-19,26H,3-12,14-15H2,1-2H3/t18-,19-
• InChIKey: NLOFIWHWZAOJKA-WGSAOQKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(trans-4-hydroxycyclohexyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.256542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1607563
• LogD (pH = 7.4): -0.42294598
• Log P: 0.77096814
• Molar Refractivity: 117.9414 cm^3
• Polarizability: 41.29217 Å^3
• Polar Surface Area: 61.6 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -2.54
• Polar Surface Area: 61.6 Å^2