(1R,5R)-6-(1H-indol-5-ylmethyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 540592
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: N1(c2ncccn2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: c1cnc(nc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H23N5/c1-7-22-20(23-8-1)25-13-16-2-4-18(14-25)24(12-16)11-15-3-5-19-17(10-15)6-9-21-19/h1,3,5-10,16,18,21H,2,4,11-14H2/t16-,18-/m1/s1
• InChIKey: IATWIDYBZTZLHG-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(1H-indol-5-ylmethyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(1H-indol-5-ylmethyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(1H-indol-5-ylmethyl)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.40847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8183818
• LogD (pH = 7.4): 2.5449944
• Log P: 3.077006
• Molar Refractivity: 100.6675 cm^3
• Polarizability: 39.311176 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -3.34
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3