2-(cyclopropylmethyl)-9-[(3R)-3-hydroxy-3-phenylpropyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 631483
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: N1(C(=O)CCC2(C1)CCN(CC[C@H](c1ccccc1)O)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)CC[C@H](c1ccccc1)O
• InChI: InChI=1S/C22H32N2O2/c25-20(19-4-2-1-3-5-19)9-13-23-14-11-22(12-15-23)10-8-21(26)24(17-22)16-18-6-7-18/h1-5,18,20,25H,6-17H2/t20-/m1/s1
• InChIKey: WKISCHHNBCRKAF-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2780372
• LogD (pH = 7.4): 0.21377908
• Log P: 2.009388
• Molar Refractivity: 104.5327 cm^3
• Polarizability: 40.960423 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.18
• LOG S: -3.66
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6