(1S,5R)-6-(2-methoxyethyl)-3-{[2-(propylamino)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 583317
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cnc(nc1)NCCC)CCOC
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CCOC
• InChI: InChI=1S/C18H29N5O2/c1-3-6-19-18-20-9-14(10-21-18)11-22-12-15-4-5-16(13-22)23(17(15)24)7-8-25-2/h9-10,15-16H,3-8,11-13H2,1-2H3,(H,19,20,21)/t15-,16+/m0/s1
• InChIKey: UTRGNVXPFFEBEM-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-methoxyethyl)-3-{[2-(propylamino)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(2-methoxyethyl)-3-{[2-(propylamino)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(2-methoxyethyl)-3-{[2-(propylamino)-5-pyrimidinyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871958
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5764506
• LogD (pH = 7.4): 0.16167827
• Log P: 0.732721
• Molar Refractivity: 99.2656 cm^3
• Polarizability: 37.438885 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.65
• LOG S: -2.29
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 8