N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide

• ChemBase ID: 433164
• Molecular Formular: C16H27N5O
• Molecular Mass: 305.41848
• Monoisotopic Mass: 305.22156051
• SMILES: N12[C@@H](C[C@@H](C1)NC(=O)CCn1c(ncc1)CC)CN(CC2)C
• Canonical SMILES: CCc1nccn1CCC(=O)N[C@@H]1CN2[C@@H](C1)CN(CC2)C
• InChI: InChI=1S/C16H27N5O/c1-3-15-17-5-7-20(15)6-4-16(22)18-13-10-14-12-19(2)8-9-21(14)11-13/h5,7,13-14H,3-4,6,8-12H2,1-2H3,(H,18,22)/t13-,14-/m0/s1
• InChIKey: FTQDLCSXJYQNMM-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-3-(2-ethylimidazol-1-yl)propanamide
• Synonyms: 3-(2-ethyl-1H-imidazol-1-yl)-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7316265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.1604037
• LogD (pH = 7.4): -1.6783216
• Log P: -0.09248503
• Molar Refractivity: 86.786 cm^3
• Polarizability: 33.80932 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.93
• LOG S: -1.94
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5