4-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-ol

• ChemBase ID: 852797
• Molecular Formular: C19H26F2N2O
• Molecular Mass: 336.4193464
• Monoisotopic Mass: 336.2013199
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)CCCCO)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: OCCCCN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C19H26F2N2O/c20-16-5-3-4-14(17(16)21)15-12-23(8-1-2-11-24)18-13-6-9-22(10-7-13)19(15)18/h3-5,13,15,18-19,24H,1-2,6-12H2/t15-,18-,19-/m1/s1
• InChIKey: TXPVMNBQLTYUQB-ATZDWAIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butan-1-ol
• IUPAC Traditional name: 4-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butan-1-ol
• Synonyms: 4-[(2R*,3S*,6R*)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.96830344
• LogD (pH = 7.4): 0.6428446
• Log P: 2.299772
• Molar Refractivity: 91.2715 cm^3
• Polarizability: 35.00534 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.08
• LOG S: -2.42
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5