(9aS)-2-(3-fluoro-2-methoxybenzoyl)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

• ChemBase ID: 355393
• Molecular Formular: C16H21FN2O2
• Molecular Mass: 292.3485432
• Monoisotopic Mass: 292.15870614
• SMILES: C(=O)(c1c(c(F)ccc1)OC)N1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: COc1c(F)cccc1C(=O)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C16H21FN2O2/c1-21-15-13(6-2-7-14(15)17)16(20)19-10-4-9-18-8-3-5-12(18)11-19/h2,6-7,12H,3-5,8-11H2,1H3/t12-/m0/s1
• InChIKey: RXMSDXXWZCUVGT-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9aS)-2-(3-fluoro-2-methoxybenzoyl)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine
• IUPAC Traditional name: (9aS)-2-(3-fluoro-2-methoxybenzoyl)-octahydropyrrolo[1,2-a][1,4]diazepine
• Synonyms: (9aS)-2-(3-fluoro-2-methoxybenzoyl)octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7454348
• LogD (pH = 7.4): -0.4289397
• Log P: 1.6289128
• Molar Refractivity: 79.7361 cm^3
• Polarizability: 30.163456 Å^3
• Polar Surface Area: 32.78 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: 1.82
• LOG S: -2.89
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2