methyl 1-ethoxy-8-[(6-methylpyridin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 364954
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(CC2)Cc1nc(ccc1)C
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)Cc1cccc(n1)C)C(=O)OC
• InChI: InChI=1S/C19H27N3O4/c1-4-26-22-17(23)12-16(18(24)25-3)19(22)8-10-21(11-9-19)13-15-7-5-6-14(2)20-15/h5-7,16H,4,8-13H2,1-3H3
• InChIKey: RQPQNUKXQFVUPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-ethoxy-8-[(6-methylpyridin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 1-ethoxy-8-[(6-methylpyridin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 1-ethoxy-8-[(6-methyl-2-pyridinyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.869179
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3838078
• LogD (pH = 7.4): 0.12246394
• Log P: 0.34674126
• Molar Refractivity: 95.9741 cm^3
• Polarizability: 37.897114 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.67
• LOG S: -1.11
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 6