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

• ChemBase ID: 786921
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)COCCC)CCC2)Cc1cnccc1
• Canonical SMILES: CCCOCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C20H29N3O3/c1-2-11-26-14-19(25)22-10-4-7-20(15-22)8-6-18(24)23(16-20)13-17-5-3-9-21-12-17/h3,5,9,12H,2,4,6-8,10-11,13-16H2,1H3
• InChIKey: WLXGMGHEIQACJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.818457
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5972497
• LogD (pH = 7.4): 0.66851443
• Log P: 0.66952413
• Molar Refractivity: 99.4491 cm^3
• Polarizability: 38.712193 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.12
• LOG S: -1.48
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6