7-(2-methoxyacetamido)-1-methyl-2-phenyl-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 702188
• Molecular Formular: C28H30N4O3
• Molecular Mass: 470.5628
• Monoisotopic Mass: 470.23179084
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)NCC1C3C4(CC4)C(C=C3)C1)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C28H30N4O3/c1-32-25-22(30-24(33)16-35-2)13-18(14-23(25)31-26(32)17-6-4-3-5-7-17)27(34)29-15-19-12-20-8-9-21(19)28(20)10-11-28/h3-9,13-14,19-21H,10-12,15-16H2,1-2H3,(H,29,34)(H,30,33)
• InChIKey: BOMITTVZFBJLER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methoxyacetamido)-1-methyl-2-phenyl-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 7-(2-methoxyacetamido)-1-methyl-2-phenyl-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1,3-benzodiazole-5-carboxamide
• Synonyms: 7-[(methoxyacetyl)amino]-1-methyl-2-phenyl-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.539668
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1620045
• LogD (pH = 7.4): 3.1869426
• Log P: 3.1873012
• Molar Refractivity: 147.0354 cm^3
• Polarizability: 52.91458 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.49
• LOG S: -7.11
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6