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

• ChemBase ID: 395669
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cn(nc1)CC)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: CCn1ncc(c1)CN1CCC2(CC1)CCC(=O)N(C2)[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C21H34N4O2/c1-2-24-15-17(13-22-24)14-23-11-9-21(10-12-23)8-7-20(27)25(16-21)18-3-5-19(26)6-4-18/h13,15,18-19,26H,2-12,14,16H2,1H3/t18-,19-
• InChIKey: ROWHRZGCFALQSH-WGSAOQKQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.256542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7330599
• LogD (pH = 7.4): 0.037947863
• Log P: 0.99640596
• Molar Refractivity: 118.0985 cm^3
• Polarizability: 41.371548 Å^3

供应商提供(Chembridge)

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