(3aR,6aR)-2-acetyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 467927
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: [C@@]12(CN(C(=O)C)C[C@H]1CNC2)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C17H25N5O2/c1-12-7-18-4-3-15(12)20-5-6-21-16(24)17-10-19-8-14(17)9-22(11-17)13(2)23/h3-4,7,14,19H,5-6,8-11H2,1-2H3,(H,18,20)(H,21,24)/t14-,17-/m1/s1
• InChIKey: ZFHIGCDMKXKELI-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-acetyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-acetyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4527025
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.940109
• LogD (pH = 7.4): -5.482552
• Log P: -1.7221355
• Molar Refractivity: 92.5202 cm^3
• Polarizability: 35.093136 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.01
• LOG S: -3.33
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 5