(1S,5R)-3-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 468904
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: n1c(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)nccc1N1CCC(CC1)O
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nccc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C19H29N5O2/c1-2-9-24-15-4-3-14(18(24)26)12-23(13-15)19-20-8-5-17(21-19)22-10-6-16(25)7-11-22/h5,8,14-16,25H,2-4,6-7,9-13H2,1H3/t14-,15+/m0/s1
• InChIKey: GKNSZRLQOISHCN-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[4-(4-hydroxy-1-piperidinyl)-2-pyrimidinyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.34303716
• LogD (pH = 7.4): 1.3793333
• Log P: 1.4941264
• Molar Refractivity: 102.3806 cm^3
• Polarizability: 38.102627 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -3.43
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 4