(9aS)-N-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 577361
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: C(=O)(N1C[C@H]2N(CCC1)CCC2)Nc1cc(/C=C/c2ncccc2)ccc1
• Canonical SMILES: O=C(N1CCCN2[C@H](C1)CCC2)Nc1cccc(c1)/C=C/c1ccccn1
• InChI: InChI=1S/C22H26N4O/c27-22(26-15-5-14-25-13-4-9-21(25)17-26)24-20-8-3-6-18(16-20)10-11-19-7-1-2-12-23-19/h1-3,6-8,10-12,16,21H,4-5,9,13-15,17H2,(H,24,27)/b11-10+/t21-/m0/s1
• InChIKey: UIDHGIFKOAJLBY-ZJVMWOEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9aS)-N-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: (9aS)-N-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
• Synonyms: (9aS)-N-{3-[(E)-2-pyridin-2-ylvinyl]phenyl}hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2(3H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.299757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43937495
• LogD (pH = 7.4): 0.7011393
• Log P: 3.0532362
• Molar Refractivity: 110.3686 cm^3
• Polarizability: 41.6004 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -4.46
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3