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

• ChemBase ID: 652424
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nn(cc1)CC)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: CCn1ccc(n1)CN1CCC2(CC1)CCC(=O)N(C2)[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C21H34N4O2/c1-2-24-12-8-17(22-24)15-23-13-10-21(11-14-23)9-7-20(27)25(16-21)18-3-5-19(26)6-4-18/h8,12,18-19,26H,2-7,9-11,13-16H2,1H3/t18-,19-
• InChIKey: KBCAXTIZHJPXQH-WGSAOQKQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.94281316
• LogD (pH = 7.4): 0.70653784
• Log P: 1.0778779
• Molar Refractivity: 117.5763 cm^3
• Polarizability: 41.372448 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.78
• LOG S: -2.6
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4