N-(7-{4-azatricyclo[4.3.1.13,8]undecane-4-carbonyl}-1-(2-phenylethyl)-1H-1,3-benzodiazol-5-yl)-2-methoxyacetamide

• ChemBase ID: 472173
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: c1(C(=O)N2C3CC4CC(C2)CC(C3)C4)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CC2CC3CC1CC(C2)C3)CCc1ccccc1
• InChI: InChI=1S/C29H34N4O3/c1-36-17-27(34)31-23-14-25(29(35)33-16-22-10-20-9-21(11-22)13-24(33)12-20)28-26(15-23)30-18-32(28)8-7-19-5-3-2-4-6-19/h2-6,14-15,18,20-22,24H,7-13,16-17H2,1H3,(H,31,34)
• InChIKey: ABBFMXQUNDHVBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(7-{4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl}-1-(2-phenylethyl)-1H-1,3-benzodiazol-5-yl)-2-methoxyacetamide
• IUPAC Traditional name: N-(7-{4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl}-1-(2-phenylethyl)-1,3-benzodiazol-5-yl)-2-methoxyacetamide
• Synonyms: N-[7-(4-azatricyclo[4.3.1.1~3,8~]undec-4-ylcarbonyl)-1-(2-phenylethyl)-1H-benzimidazol-5-yl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5918365
• LogD (pH = 7.4): 3.657982
• Log P: 3.6589184
• Molar Refractivity: 140.4702 cm^3
• Polarizability: 54.244766 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.15
• LOG S: -5.53
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6