1-[(3aS,6aS)-1-cyclopropanecarbonyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase ID: 701262
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(C(=O)C2CC2)[C@@H]2CN(C(=O)CCc3n[nH]c4c3CCCC4)C[C@@H]2CC1
• Canonical SMILES: O=C(N1C[C@H]2[C@@H](C1)N(CC2)C(=O)C1CC1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H28N4O2/c25-19(8-7-17-15-3-1-2-4-16(15)21-22-17)23-11-14-9-10-24(18(14)12-23)20(26)13-5-6-13/h13-14,18H,1-12H2,(H,21,22)/t14-,18+/m0/s1
• InChIKey: VIAYVOJYSBWQIJ-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-1-cyclopropanecarbonyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-1-cyclopropanecarbonyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• Synonyms: 3-{3-[(3aS,6aS)-1-(cyclopropylcarbonyl)hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-3-oxopropyl}-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.484789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.069553
• LogD (pH = 7.4): 1.0697453
• Log P: 1.0697477
• Molar Refractivity: 99.3004 cm^3
• Polarizability: 37.807613 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.51
• LOG S: -3.09
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4