butyl 9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate

• ChemBase ID: 705241
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)OCCCC)CCC2)Cc1cnccc1
• Canonical SMILES: CCCCOC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C20H29N3O3/c1-2-3-12-26-19(25)22-11-5-8-20(15-22)9-7-18(24)23(16-20)14-17-6-4-10-21-13-17/h4,6,10,13H,2-3,5,7-9,11-12,14-16H2,1H3
• InChIKey: ZADXHMWZWMQHQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate
• IUPAC Traditional name: butyl 9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate
• Synonyms: butyl 9-oxo-8-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 1.91
• LOG S: -2.15
• Polar Surface Area: 62.74 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8352311
• LogD (pH = 7.4): 1.9064958
• Log P: 1.9075054
• Molar Refractivity: 99.2203 cm^3
• Polarizability: 38.712193 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6