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

• ChemBase ID: 678070
• Molecular Formular: C25H32N2O2
• Molecular Mass: 392.53378
• Monoisotopic Mass: 392.24637827
• SMILES: N1(C(=O)CCC2(C1)CCN(CC[C@H](c1ccccc1)O)CC2)Cc1ccccc1
• Canonical SMILES: O[C@@H](c1ccccc1)CCN1CCC2(CC1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C25H32N2O2/c28-23(22-9-5-2-6-10-22)12-16-26-17-14-25(15-18-26)13-11-24(29)27(20-25)19-21-7-3-1-4-8-21/h1-10,23,28H,11-20H2/t23-/m1/s1
• InChIKey: ZJYYRTWDFBMKDY-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-9-[(3R)-3-hydroxy-3-phenylpropyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-benzyl-9-[(3R)-3-hydroxy-3-phenylpropyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-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): -0.33414096
• LogD (pH = 7.4): 1.157675
• Log P: 2.9532838
• Molar Refractivity: 117.2033 cm^3
• Polarizability: 45.77337 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: 2.93
• LOG S: -4.56
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6