(9aS)-2-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

• ChemBase ID: 592558
• Molecular Formular: C16H22ClFN2O
• Molecular Mass: 312.8100832
• Monoisotopic Mass: 312.14046923
• SMILES: c1(c(c(ccc1F)OC)Cl)CN1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: COc1ccc(c(c1Cl)CN1CCCN2[C@H](C1)CCC2)F
• InChI: InChI=1S/C16H22ClFN2O/c1-21-15-6-5-14(18)13(16(15)17)11-19-7-3-9-20-8-2-4-12(20)10-19/h5-6,12H,2-4,7-11H2,1H3/t12-/m0/s1
• InChIKey: HDCNQXDKFOQTEB-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9aS)-2-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine
• IUPAC Traditional name: (9aS)-2-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-octahydropyrrolo[1,2-a][1,4]diazepine
• Synonyms: (9aS)-2-(2-chloro-6-fluoro-3-methoxybenzyl)octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6377382
• LogD (pH = 7.4): 0.022507906
• Log P: 2.8763618
• Molar Refractivity: 84.2118 cm^3
• Polarizability: 32.573563 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.33
• LOG S: -3.31
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 3