(1S,5R)-3-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 389301
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CN(Cc3cnccc3)C)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CN(Cc1cccnc1)C)C
• InChI: InChI=1S/C21H30N4O2/c1-16(2)8-10-25-19-7-6-18(21(25)27)13-24(14-19)20(26)15-23(3)12-17-5-4-9-22-11-17/h4-5,8-9,11,18-19H,6-7,10,12-15H2,1-3H3/t18-,19+/m0/s1
• InChIKey: BBERHNAOQINTIB-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(3-methylbut-2-en-1-yl)-3-[N-methyl-N-(pyridin-3-ylmethyl)glycyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.32318142
• LogD (pH = 7.4): 0.8492812
• Log P: 0.93427885
• Molar Refractivity: 106.8069 cm^3
• Polarizability: 41.135426 Å^3
• Polar Surface Area: 56.75 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: 1.96
• LOG S: -2.27
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6