2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 794031
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC2CC2)c(c(cc(n1)C)C)C#N
• Canonical SMILES: N#Cc1c(C)cc(nc1N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)C
• InChI: InChI=1S/C19H24N4O/c1-12-7-13(2)21-18(17(12)8-20)22-10-15-5-6-16(11-22)23(19(15)24)9-14-3-4-14/h7,14-16H,3-6,9-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: KTEVAWCAZANWPB-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-[(1S*,5R*)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-4,6-dimethylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4533463
• LogD (pH = 7.4): 2.4966283
• Log P: 2.4972095
• Molar Refractivity: 93.4842 cm^3
• Polarizability: 35.213573 Å^3
• Polar Surface Area: 60.23 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: 2.22
• LOG S: -3.73
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 3