3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]-5-methoxy-1H-indazole

• ChemBase ID: 698382
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C15H20N4O/c1-20-11-2-3-13-12(6-11)14(18-17-13)9-19-5-4-10-7-16-8-15(10)19/h2-3,6,10,15-16H,4-5,7-9H2,1H3,(H,17,18)/t10-,15+/m0/s1
• InChIKey: KWQQEDNEPURUJE-ZUZCIYMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]-5-methoxy-1H-indazole
• IUPAC Traditional name: 3-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylmethyl]-5-methoxy-1H-indazole
• Synonyms: 3-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylmethyl]-5-methoxy-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.103067
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.664929
• LogD (pH = 7.4): -2.2836044
• Log P: 0.4860975
• Molar Refractivity: 78.5326 cm^3
• Polarizability: 31.654818 Å^3
• Polar Surface Area: 53.18 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: 0.93
• LOG S: -0.97
• Polar Surface Area: 53.18 Å^2
• Rotatable Bonds: 3