(3aR,6aR)-2-acetyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 771196
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: [C@@]12(CN(C(=O)C)C[C@H]1CNC2)C(=O)NCCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C18H27N5O2/c1-12(24)23-9-13-8-19-10-18(13,11-23)17(25)20-7-6-16-14-4-2-3-5-15(14)21-22-16/h13,19H,2-11H2,1H3,(H,20,25)(H,21,22)/t13-,18-/m1/s1
• InChIKey: NPXZRGHUSWQGAE-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-acetyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-acetyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.361985
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.1918664
• LogD (pH = 7.4): -3.7858179
• Log P: -0.9575954
• Molar Refractivity: 95.4544 cm^3
• Polarizability: 36.384586 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.19
• LOG S: -2.73
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4