(1S,5R)-3-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase ID: 393391
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@H](C1)C(=O)N2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H26N6O2/c25-16(24-11-14-3-1-4-15(12-24)21-17(14)26)13-22-7-9-23(10-8-22)18-19-5-2-6-20-18/h2,5-6,14-15H,1,3-4,7-13H2,(H,21,26)/t14-,15+/m1/s1
• InChIKey: WQNYQWQYBTZDFI-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC Traditional name: (1S,5R)-3-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• Synonyms: (1S*,5R*)-3-{[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}-3,9-diazabicyclo[3.3.2]decan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.202933
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.85957265
• LogD (pH = 7.4): -0.23740296
• Log P: -0.2193599
• Molar Refractivity: 98.0962 cm^3
• Polarizability: 37.255486 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.17
• LOG S: -3.27
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 3