butyl 3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate

• ChemBase ID: 484577
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)OCCCC)CC2)CCc1cnccc1
• Canonical SMILES: CCCCOC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C21H31N3O3/c1-2-3-15-27-20(26)23-13-9-21(10-14-23)8-6-19(25)24(17-21)12-7-18-5-4-11-22-16-18/h4-5,11,16H,2-3,6-10,12-15,17H2,1H3
• InChIKey: OHEYONZOHWMUKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC Traditional name: butyl 3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
• Synonyms: butyl 3-oxo-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9493785
• LogD (pH = 7.4): 2.0389538
• Log P: 2.0402591
• Molar Refractivity: 104.1293 cm^3
• Polarizability: 40.552364 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.32
• LOG S: -2.6
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7