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

• ChemBase ID: 860705
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1n(ccn1)CC)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: CCn1ccnc1CN1CCC2(CC1)CCC(=O)N(C2)[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C21H34N4O2/c1-2-24-14-11-22-19(24)15-23-12-9-21(10-13-23)8-7-20(27)25(16-21)17-3-5-18(26)6-4-17/h11,14,17-18,26H,2-10,12-13,15-16H2,1H3/t17-,18-
• InChIKey: LDSXIWWDHLWIBE-IYARVYRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(1-ethylimidazol-2-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(1-ethyl-1H-imidazol-2-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): -1.0867379
• LogD (pH = 7.4): 0.42681003
• Log P: 0.7469184
• Molar Refractivity: 106.3736 cm^3
• Polarizability: 41.378986 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: 1.2
• LOG S: -2.96
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4