(1R,5R)-6-[2-(1H-indol-3-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 839800
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)Cc3c[nH]c4c3cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H26N4O2/c1-22(2)20(26)23-11-14-7-8-16(13-23)24(12-14)19(25)9-15-10-21-18-6-4-3-5-17(15)18/h3-6,10,14,16,21H,7-9,11-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: APRQHLJBPLEVSF-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[2-(1H-indol-3-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-[2-(1H-indol-3-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-(1H-indol-3-ylacetyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.057806
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1080717
• LogD (pH = 7.4): 1.1080723
• Log P: 1.1080723
• Molar Refractivity: 100.6805 cm^3
• Polarizability: 39.720226 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.93
• LOG S: -3.43
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 2