9-[(2S)-2-hydroxy-2-phenylacetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 525358
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@H](c1ccccc1)O)CC2)Cc1ccncc1
• Canonical SMILES: O[C@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C23H27N3O3/c27-20-6-9-23(17-26(20)16-18-7-12-24-13-8-18)10-14-25(15-11-23)22(29)21(28)19-4-2-1-3-5-19/h1-5,7-8,12-13,21,28H,6,9-11,14-17H2/t21-/m0/s1
• InChIKey: PHOAGPNNYILMME-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2S)-2-hydroxy-2-phenylacetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2S)-2-hydroxy-2-phenylacetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(2S)-2-hydroxy-2-phenylacetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8179853
• LogD (pH = 7.4): 0.9259657
• Log P: 0.9275892
• Molar Refractivity: 109.9372 cm^3
• Polarizability: 42.694065 Å^3
• Polar Surface Area: 73.74 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: 1.18
• LOG S: -1.78
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4