3-{[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-N-cyclohexylpropanamide

• ChemBase ID: 495706
• Molecular Formular: C17H30N4O2
• Molecular Mass: 322.4457
• Monoisotopic Mass: 322.23687622
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCC(=O)NC1CCCCC1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C17H30N4O2/c1-21-10-13-9-18-11-17(13,12-21)16(23)19-8-7-15(22)20-14-5-3-2-4-6-14/h13-14,18H,2-12H2,1H3,(H,19,23)(H,20,22)/t13-,17-/m1/s1
• InChIKey: DLLHINIFKVKQHK-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-N-cyclohexylpropanamide
• IUPAC Traditional name: 3-{[(3aR,6aR)-2-methyl-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-N-cyclohexylpropanamide
• Synonyms: (3aR*,6aR*)-N-[3-(cyclohexylamino)-3-oxopropyl]-2-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.56963
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.2187104
• LogD (pH = 7.4): -4.188524
• Log P: -0.5882779
• Molar Refractivity: 89.599 cm^3
• Polarizability: 35.331074 Å^3
• Polar Surface Area: 73.47 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: 1.61
• LOG S: -2.92
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 5