9-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 450912
• Molecular Formular: C19H32N2O4
• Molecular Mass: 352.46838
• Monoisotopic Mass: 352.23620751
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCO)CC1)[C@@H](C1CCCCC1)O
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)[C@@H](C2CCCCC2)O)CCC1=O
• InChI: InChI=1S/C19H32N2O4/c22-13-12-21-14-19(7-6-16(21)23)8-10-20(11-9-19)18(25)17(24)15-4-2-1-3-5-15/h15,17,22,24H,1-14H2/t17-/m1/s1
• InChIKey: NKULONMKRRLGSZ-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.928836
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.12049647
• LogD (pH = 7.4): 0.12049536
• Log P: 0.120496646
• Molar Refractivity: 94.9062 cm^3
• Polarizability: 37.231064 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.91
• LOG S: -2.55
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4