2-(2-phenylethyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 319471
• Molecular Formular: C23H29N3O
• Molecular Mass: 363.49586
• Monoisotopic Mass: 363.23106256
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccncc1)CCC2)CCc1ccccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccc1)CCCN(C2)Cc1ccncc1
• InChI: InChI=1S/C23H29N3O/c27-22-7-12-23(19-26(22)16-10-20-5-2-1-3-6-20)11-4-15-25(18-23)17-21-8-13-24-14-9-21/h1-3,5-6,8-9,13-14H,4,7,10-12,15-19H2
• InChIKey: CZKPZQWUWBQMFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-phenylethyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-phenylethyl)-8-(4-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.11426764
• LogD (pH = 7.4): 1.6416414
• Log P: 2.7505553
• Molar Refractivity: 108.8195 cm^3
• Polarizability: 42.417103 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.78
• LOG S: -2.92
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5