1-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(pyridin-4-yl)ethan-1-one

• ChemBase ID: 776555
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: N1(C(=O)Cc2ccncc2)C[C@H]2N(CCC1)CCC2
• Canonical SMILES: O=C(N1CCCN2[C@H](C1)CCC2)Cc1ccncc1
• InChI: InChI=1S/C15H21N3O/c19-15(11-13-4-6-16-7-5-13)18-10-2-9-17-8-1-3-14(17)12-18/h4-7,14H,1-3,8-12H2/t14-/m0/s1
• InChIKey: VPDWOSVPRWNPMB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(pyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(pyridin-4-yl)ethanone
• Synonyms: (9aS)-2-(pyridin-4-ylacetyl)octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.141748
• LogD (pH = 7.4): -1.9914387
• Log P: 0.40637505
• Molar Refractivity: 74.951 cm^3
• Polarizability: 29.118315 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.85
• LOG S: -0.52
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2