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

• ChemBase ID: 731329
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: N1(C(=O)c2cc3ncn(c3c(NC(=O)COC)c2)CCc2ccccc2)C2CC3CC(C1)CC(C2)C3
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)N1CC2CC3CC1CC(C2)C3
• InChI: InChI=1S/C29H34N4O3/c1-36-17-27(34)31-26-15-23(29(35)33-16-22-10-20-9-21(11-22)13-24(33)12-20)14-25-28(26)32(18-30-25)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: VYVYQRPKMRLVRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-{4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl}-1-(2-phenylethyl)-1H-1,3-benzodiazol-7-yl)-2-methoxyacetamide
• IUPAC Traditional name: N-(6-{4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl}-3-(2-phenylethyl)-1,3-benzodiazol-4-yl)-2-methoxyacetamide
• Synonyms: N-[5-(4-azatricyclo[4.3.1.1~3,8~]undec-4-ylcarbonyl)-1-(2-phenylethyl)-1H-benzimidazol-7-yl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.525481
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5766568
• LogD (pH = 7.4): 3.6577182
• Log P: 3.6589184
• Molar Refractivity: 140.4702 cm^3
• Polarizability: 54.244503 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: -5.82
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6