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

• ChemBase ID: 859381
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)C1CCOCC1)CCC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1)C1CCOCC1
• InChI: InChI=1S/C21H29N3O3/c25-19-2-8-21(16-24(19)14-17-3-9-22-10-4-17)7-1-11-23(15-21)20(26)18-5-12-27-13-6-18/h3-4,9-10,18H,1-2,5-8,11-16H2
• InChIKey: XTLBUHIWHOOHTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(oxane-4-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(oxane-4-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(pyridin-4-ylmethyl)-8-(tetrahydro-2H-pyran-4-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2757149
• LogD (pH = 7.4): 0.38370144
• Log P: 0.38532108
• Molar Refractivity: 102.4738 cm^3
• Polarizability: 39.82686 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.37
• LOG S: -0.92
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3