1-methyl-4-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase ID: 822496
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: N1(Cc2cn(c(c2)C#N)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: N#Cc1cc(cn1C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C20H25N5/c1-23-10-17(8-20(23)9-21)13-25-12-16-5-6-19(25)15-24(11-16)14-18-4-2-3-7-22-18/h2-4,7-8,10,16,19H,5-6,11-15H2,1H3/t16-,19+/m0/s1
• InChIKey: FHPWXDKWHGPTFT-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-methyl-4-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrrole-2-carbonitrile
• Synonyms: 1-methyl-4-{[(1S*,5R*)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7519182
• LogD (pH = 7.4): 1.2311741
• Log P: 1.9997784
• Molar Refractivity: 99.6603 cm^3
• Polarizability: 38.50073 Å^3
• Polar Surface Area: 48.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.63
• LOG S: -0.14
• Polar Surface Area: 48.09 Å^2
• Rotatable Bonds: 4