(1S,6R)-3-methyl-9-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 595008
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: CN(CC(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)Cc1ccncc1
• InChI: InChI=1S/C17H24N4O2/c1-19(10-13-5-7-18-8-6-13)12-17(23)21-14-3-4-15(21)11-20(2)16(22)9-14/h5-8,14-15H,3-4,9-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: LYRHDSTYIMEYLR-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-methyl-9-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-3-methyl-9-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-3-methyl-9-{[methyl(pyridin-4-ylmethyl)amino]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8460637
• LogD (pH = 7.4): -0.5841868
• Log P: -0.4754248
• Molar Refractivity: 87.456 cm^3
• Polarizability: 34.01851 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.02
• LOG S: -1.53
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4