(1S,5R)-3-(2-aminopyridine-4-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 456559
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: N1(C(=O)c2cc(ncc2)N)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccnc(c1)N)C
• InChI: InChI=1S/C18H24N4O2/c1-12(2)6-8-22-15-4-3-14(18(22)24)10-21(11-15)17(23)13-5-7-20-16(19)9-13/h5-7,9,14-15H,3-4,8,10-11H2,1-2H3,(H2,19,20)/t14-,15+/m0/s1
• InChIKey: NPSFNDBMTNXEBD-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2-aminopyridine-4-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(2-aminopyridine-4-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(2-aminoisonicotinoyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8173744
• LogD (pH = 7.4): 0.93624747
• Log P: 0.93801326
• Molar Refractivity: 94.4497 cm^3
• Polarizability: 35.023098 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.03
• LOG S: -2.47
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3