2-[(1S,5R)-3-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase ID: 405290
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(n(c(c3)C#N)C)C)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C19H27N5O2/c1-13-15(7-17(8-20)22(13)4)10-23-9-14-5-6-16(11-23)24(19(14)26)12-18(25)21(2)3/h7,14,16H,5-6,9-12H2,1-4H3/t14-,16+/m0/s1
• InChIKey: UIHWQPGBXZMYMI-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-3-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-3-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• Synonyms: 2-{(1S*,5R*)-3-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Log P: 0.069923975
• Molar Refractivity: 100.2499 cm^3
• Polarizability: 37.993584 Å^3
• Polar Surface Area: 72.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.53282
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0112677
• LogD (pH = 7.4): -0.33887926

供应商提供(Chembridge)

• Log P: -0.07
• LOG S: -3.32
• Polar Surface Area: 72.58 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0