1-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrol-2-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 317726
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H27N5O2/c24-14-18-4-1-3-15(18)11-23(13-18)16(25)12-21-7-9-22(10-8-21)17-19-5-2-6-20-17/h2,5-6,15,24H,1,3-4,7-14H2/t15-,18+/m1/s1
• InChIKey: JNCGIIHQKBSXMR-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrol-2-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-3a-(hydroxymethyl)-hexahydrocyclopenta[c]pyrrol-2-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• Synonyms: [(3aS*,6aS*)-2-{[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.05978
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.61817485
• LogD (pH = 7.4): -0.001827361
• Log P: 0.015893316
• Molar Refractivity: 96.303 cm^3
• Polarizability: 36.649292 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: 5
• H Donor: 1
• Log P: 1.14
• LOG S: -2.69
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 4