2-cyclopentyl-9-[(2R)-2-hydroxy-2-phenylacetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 554000
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H](c1ccccc1)O)CC2)C1CCCC1
• Canonical SMILES: O=C([C@@H](c1ccccc1)O)N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C22H30N2O3/c25-19-10-11-22(16-24(19)18-8-4-5-9-18)12-14-23(15-13-22)21(27)20(26)17-6-2-1-3-7-17/h1-3,6-7,18,20,26H,4-5,8-16H2/t20-/m1/s1
• InChIKey: XFNNAXVXFMCWFD-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-9-[(2R)-2-hydroxy-2-phenylacetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopentyl-9-[(2R)-2-hydroxy-2-phenylacetyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopentyl-9-[(2R)-2-hydroxy-2-phenylacetyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7754896
• LogD (pH = 7.4): 1.7754865
• Log P: 1.7754904
• Molar Refractivity: 103.8947 cm^3
• Polarizability: 40.63938 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -4.05
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3