6-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase ID: 455436
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: N1(c2ncc(C(=O)NCCCn3c(ncc3)C(C)C)cc2)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(c1ccc(nc1)N1C[C@@H]2[C@H](C1)CNC2)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H30N6O/c1-15(2)20-23-7-9-26(20)8-3-6-24-21(28)16-4-5-19(25-12-16)27-13-17-10-22-11-18(17)14-27/h4-5,7,9,12,15,17-18,22H,3,6,8,10-11,13-14H2,1-2H3,(H,24,28)/t17-,18+
• InChIKey: UBNFIMPCDQTDJC-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.614312
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2444508
• LogD (pH = 7.4): -2.2205203
• Log P: 1.0556396
• Molar Refractivity: 111.3811 cm^3
• Polarizability: 41.90161 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.05
• LOG S: -2.88
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 7