methyl 1-(benzyloxy)-2-oxo-8-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 725011
• Molecular Formular: C27H30N4O4
• Molecular Mass: 474.5515
• Monoisotopic Mass: 474.22670546
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1ccccc1)CCN(Cc1n(c3ncccc3)ccc1)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cccn1c1ccccn1)OCc1ccccc1
• InChI: InChI=1S/C27H30N4O4/c1-34-26(33)23-18-25(32)31(35-20-21-8-3-2-4-9-21)27(23)12-16-29(17-13-27)19-22-10-7-15-30(22)24-11-5-6-14-28-24/h2-11,14-15,23H,12-13,16-20H2,1H3
• InChIKey: XBVXNJYRAKZHTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(benzyloxy)-2-oxo-8-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 1-(benzyloxy)-2-oxo-8-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 1-(benzyloxy)-2-oxo-8-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.857113
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.48250744
• LogD (pH = 7.4): 2.2523878
• Log P: 2.9775417
• Molar Refractivity: 141.7122 cm^3
• Polarizability: 51.16415 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.32
• LOG S: -4.64
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 8