(1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 326066
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(c(=O)c(c[nH]3)C)C)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C19H27N3O2/c1-12-7-20-17(13(2)18(12)23)11-21-9-15-5-6-16(10-21)22(19(15)24)8-14-3-4-14/h7,14-16H,3-6,8-11H2,1-2H3,(H,20,23)/t15-,16+/m0/s1
• InChIKey: PAIQHXMITLCADY-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.837891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2583292
• LogD (pH = 7.4): 1.2450465
• Log P: 1.467009
• Molar Refractivity: 94.9069 cm^3
• Polarizability: 36.27035 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.55
• LOG S: -2.93
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4