6-[(2E)-3-(2-chlorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 407366
• Molecular Formular: C22H25ClN4O3
• Molecular Mass: 428.9119
• Monoisotopic Mass: 428.16151836
• SMILES: C1(C2(C1)CCN(C(=O)/C=C/c1c(Cl)cccc1)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)/C=C/c1ccccc1Cl)N(Cc1nonc1C)C
• InChI: InChI=1S/C22H25ClN4O3/c1-15-19(25-30-24-15)14-26(2)21(29)17-13-22(17)9-11-27(12-10-22)20(28)8-7-16-5-3-4-6-18(16)23/h3-8,17H,9-14H2,1-2H3/b8-7+
• InChIKey: AKLNHCNBRLRPML-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2E)-3-(2-chlorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[(2E)-3-(2-chlorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[(2E)-3-(2-chlorophenyl)-2-propenoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7435602
• LogD (pH = 7.4): 1.7435614
• Log P: 1.7435614
• Molar Refractivity: 115.7518 cm^3
• Polarizability: 43.451397 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.8
• LOG S: -4.19
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5