6-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase ID: 692162
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C22H28N4O2/c1-28-20-7-4-16(5-8-20)3-2-10-24-22(27)17-6-9-21(25-13-17)26-14-18-11-23-12-19(18)15-26/h4-9,13,18-19,23H,2-3,10-12,14-15H2,1H3,(H,24,27)/t18-,19+
• InChIKey: CCYXZMVZOBNZBT-KDURUIRLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.614965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3064204
• LogD (pH = 7.4): -1.0957912
• Log P: 2.022198
• Molar Refractivity: 111.3649 cm^3
• Polarizability: 42.155045 Å^3
• Polar Surface Area: 66.49 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: 2.53
• LOG S: -4.13
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 7