(1S,5R)-6-(1-methyl-1H-indole-2-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 408748
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2cnccc2)n(c2c(c1)cccc2)C
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C23H26N4O/c1-25-21-7-3-2-6-19(21)11-22(25)23(28)27-15-18-8-9-20(27)16-26(14-18)13-17-5-4-10-24-12-17/h2-7,10-12,18,20H,8-9,13-16H2,1H3/t18-,20+/m0/s1
• InChIKey: WWWMJJVVUCISCU-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(1-methyl-1H-indole-2-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(1-methylindole-2-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(1-methyl-1H-indol-2-yl)carbonyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.20592241
• LogD (pH = 7.4): 1.9255376
• Log P: 2.4376838
• Molar Refractivity: 111.1177 cm^3
• Polarizability: 43.654514 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.09
• LOG S: -1.56
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3