(1S,5R)-6-benzyl-3-(3-chloropyridin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 510340
• Molecular Formular: C19H20ClN3O
• Molecular Mass: 341.8346
• Monoisotopic Mass: 341.12948996
• SMILES: N1(C(=O)[C@@H]2CN(c3ncccc3Cl)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)c1ncccc1Cl
• InChI: InChI=1S/C19H20ClN3O/c20-17-7-4-10-21-18(17)22-12-15-8-9-16(13-22)23(19(15)24)11-14-5-2-1-3-6-14/h1-7,10,15-16H,8-9,11-13H2/t15-,16+/m0/s1
• InChIKey: IIHDXZQFZBBBRH-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-benzyl-3-(3-chloropyridin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-benzyl-3-(3-chloropyridin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-benzyl-3-(3-chloro-2-pyridinyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4819655
• LogD (pH = 7.4): 3.5434155
• Log P: 3.5442624
• Molar Refractivity: 95.6053 cm^3
• Polarizability: 36.529865 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.32
• LOG S: -4.53
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3