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

• ChemBase ID: 859911
• Molecular Formular: C23H30N4O5
• Molecular Mass: 442.5081
• Monoisotopic Mass: 442.22162008
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(Cc1n(c3ncccc3)ccc1)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)Cc1cccn1c1ccccn1)C(=O)OC
• InChI: InChI=1S/C23H30N4O5/c1-30-14-15-32-27-21(28)16-19(22(29)31-2)23(27)8-12-25(13-9-23)17-18-6-5-11-26(18)20-7-3-4-10-24-20/h3-7,10-11,19H,8-9,12-17H2,1-2H3
• InChIKey: YIPMKEOZJRNIEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.863665
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.2889414
• LogD (pH = 7.4): 0.48093906
• Log P: 1.2060931
• Molar Refractivity: 128.1431 cm^3
• Polarizability: 45.98633 Å^3
• Polar Surface Area: 86.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.55
• LOG S: -2.9
• Polar Surface Area: 86.13 Å^2
• Rotatable Bonds: 9