2-[(1S,5R)-3-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase ID: 737764
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1[nH]c(c(c1)C#N)C)CC(=O)N(C)C
• Canonical SMILES: N#Cc1cc([nH]c1C)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C18H25N5O2/c1-12-14(7-19)6-15(20-12)9-22-8-13-4-5-16(10-22)23(18(13)25)11-17(24)21(2)3/h6,13,16,20H,4-5,8-11H2,1-3H3/t13-,16+/m0/s1
• InChIKey: GBLPVPHNRKHANK-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-3-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-3-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• Synonyms: 2-{(1S*,5R*)-3-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.846321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.590099
• LogD (pH = 7.4): -0.27890116
• Log P: -0.15375209
• Molar Refractivity: 95.3532 cm^3
• Polarizability: 36.236397 Å^3
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.35
• LOG S: -3.58
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 4