2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyridine-3-carbonitrile

• ChemBase ID: 575789
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: N1(c2c(C#N)ccc(n2)C)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: N#Cc1ccc(nc1N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)C
• InChI: InChI=1S/C18H24N4/c1-13-2-6-16(8-19)18(20-13)22-11-15-5-7-17(12-22)21(10-15)9-14-3-4-14/h2,6,14-15,17H,3-5,7,9-12H2,1H3/t15-,17-/m1/s1
• InChIKey: ODZHSYPBAQMLMH-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyridine-3-carbonitrile
• Synonyms: 2-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-6-methylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.61126864
• LogD (pH = 7.4): 0.9254102
• Log P: 2.6433241
• Molar Refractivity: 88.7698 cm^3
• Polarizability: 33.767323 Å^3
• Polar Surface Area: 43.16 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: 2.95
• LOG S: -3.14
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 3