2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-6-fluoroquinolin-4-ol

• ChemBase ID: 676303
• Molecular Formular: C18H22FN3O
• Molecular Mass: 315.3851832
• Monoisotopic Mass: 315.17469056
• SMILES: c12c(nc(cc1O)CN1C[C@H]3N(CCC1)CCC3)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C18H22FN3O/c19-13-4-5-17-16(9-13)18(23)10-14(20-17)11-21-6-2-8-22-7-1-3-15(22)12-21/h4-5,9-10,15H,1-3,6-8,11-12H2,(H,20,23)/t15-/m0/s1
• InChIKey: WSVJHRLMPJELOE-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-6-fluoroquinolin-4-ol
• IUPAC Traditional name: 2-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-6-fluoroquinolin-4-ol
• Synonyms: 6-fluoro-2-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylmethyl]quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.743896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1338263
• LogD (pH = 7.4): -0.41700011
• Log P: 1.5902007
• Molar Refractivity: 88.3238 cm^3
• Polarizability: 35.36183 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -2.71
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2