[(3aS,6aS)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 823145
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: n1n2c(cc1CN1C[C@]3([C@@H](C1)CCC3)CO)CNCCC2
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H26N4O/c21-12-16-4-1-3-13(16)9-19(11-16)10-14-7-15-8-17-5-2-6-20(15)18-14/h7,13,17,21H,1-6,8-12H2/t13-,16+/m1/s1
• InChIKey: HIORZQDECMYQBD-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.0007267
• LogD (pH = 7.4): -1.6895429
• Log P: 0.004574855
• Molar Refractivity: 94.4596 cm^3
• Polarizability: 32.47516 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.58
• LOG S: 0.18
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 3