(2R,3S,6R)-3-(2,3-difluorophenyl)-5-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 755313
• Molecular Formular: C19H24F2N6
• Molecular Mass: 374.4308664
• Monoisotopic Mass: 374.20305124
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)CCCn1nnnc1)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Fc1cccc(c1F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CCCn1cnnn1
• InChI: InChI=1S/C19H24F2N6/c20-16-4-1-3-14(17(16)21)15-11-26(7-2-8-27-12-22-23-24-27)18-13-5-9-25(10-6-13)19(15)18/h1,3-4,12-13,15,18-19H,2,5-11H2/t15-,18-,19-/m1/s1
• InChIKey: JRPSBJIGGAQSRV-ATZDWAIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-[3-(1,2,3,4-tetrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(2,3-difluorophenyl)-5-[3-(1H-tetrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6014534
• LogD (pH = 7.4): 0.02235491
• Log P: 1.6536982
• Molar Refractivity: 111.9002 cm^3
• Polarizability: 37.17955 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.91
• LOG S: -2.55
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5