(9aS)-N-[3-(2-methoxyacetamido)phenyl]-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 721256
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: C(=O)(N1C[C@H]2N(CCC1)CCC2)Nc1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C18H26N4O3/c1-25-13-17(23)19-14-5-2-6-15(11-14)20-18(24)22-10-4-9-21-8-3-7-16(21)12-22/h2,5-6,11,16H,3-4,7-10,12-13H2,1H3,(H,19,23)(H,20,24)/t16-/m0/s1
• InChIKey: GZWWWGROIDYSEP-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9aS)-N-[3-(2-methoxyacetamido)phenyl]-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: (9aS)-N-[3-(2-methoxyacetamido)phenyl]-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
• Synonyms: (9aS)-N-{3-[(2-methoxyacetyl)amino]phenyl}hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2(3H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6730027
• LogD (pH = 7.4): -1.58569
• Log P: 0.76099545
• Molar Refractivity: 98.8342 cm^3
• Polarizability: 36.733906 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.06
• LOG S: -2.63
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4