N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide

• ChemBase ID: 322572
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: O=C(N(CCn1ccc2c1cccc2)C)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C20H26N4O2/c1-22(10-11-23-9-8-15-4-2-3-5-18(15)23)20(26)14-24-13-17-7-6-16(21-17)12-19(24)25/h2-5,8-9,16-17,21H,6-7,10-14H2,1H3/t16-,17+/m1/s1
• InChIKey: JHXXNFQEOPJXNK-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• IUPAC Traditional name: N-[2-(indol-1-yl)ethyl]-N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• Synonyms: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.6301159
• Log P: 0.7588855
• Molar Refractivity: 99.7778 cm^3
• Polarizability: 40.11615 Å^3
• Polar Surface Area: 57.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 19.494843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4507484

供应商提供(Chembridge)

• Log P: 1.47
• LOG S: -3.04
• Polar Surface Area: 57.58 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1