(1S,5R)-6-(2-methoxyethyl)-3-[2-(pyridin-4-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 586716
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: C1(=O)N([C@H]2CN(C(=O)CSc3ccncc3)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CSc1ccncc1
• InChI: InChI=1S/C17H23N3O3S/c1-23-9-8-20-14-3-2-13(17(20)22)10-19(11-14)16(21)12-24-15-4-6-18-7-5-15/h4-7,13-14H,2-3,8-12H2,1H3/t13-,14+/m0/s1
• InChIKey: YPXYWQYKXSRYMX-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-methoxyethyl)-3-[2-(pyridin-4-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(2-methoxyethyl)-3-[2-(pyridin-4-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(2-methoxyethyl)-3-[(pyridin-4-ylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.824577
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.20039469
• LogD (pH = 7.4): -0.09994514
• Log P: -0.0984563
• Molar Refractivity: 93.096 cm^3
• Polarizability: 36.256783 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.15
• LOG S: -3.19
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6