2-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 334804
• Molecular Formular: C17H24ClN3O3
• Molecular Mass: 353.84376
• Monoisotopic Mass: 353.15061932
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCOC)CC2)n(cc(c1)Cl)C
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(cn1C)Cl
• InChI: InChI=1S/C17H24ClN3O3/c1-19-11-13(18)10-14(19)15(22)21-7-5-17(12-21)4-3-6-20(16(17)23)8-9-24-2/h10-11H,3-9,12H2,1-2H3
• InChIKey: TZJOPXBYQSNETA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(4-chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0037774
• LogD (pH = 7.4): 1.0037777
• Log P: 1.0037777
• Molar Refractivity: 92.924 cm^3
• Polarizability: 35.294605 Å^3
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.07
• LOG S: -3.03
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 4