(3aR,7aS)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 554142
• Molecular Formular: C15H22N4
• Molecular Mass: 258.36198
• Monoisotopic Mass: 258.18444672
• SMILES: n1n2c(cc1CN1C[C@H]3[C@@H](C1)CC=CC3)CNCC2
• Canonical SMILES: C1=CC[C@H]2[C@@H](C1)CN(C2)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H22N4/c1-2-4-13-10-18(9-12(13)3-1)11-14-7-15-8-16-5-6-19(15)17-14/h1-2,7,12-13,16H,3-6,8-11H2/t12-,13+
• InChIKey: SVGRTZKXZKIOTM-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: 2-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6803224
• LogD (pH = 7.4): -0.43471518
• Log P: 0.93003243
• Molar Refractivity: 89.139 cm^3
• Polarizability: 29.778261 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.55
• LOG S: -0.55
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2