(2R,3S,6R)-3-(2,3-difluorophenyl)-5-(thiophene-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 857473
• Molecular Formular: C20H20F2N2OS
• Molecular Mass: 374.4474064
• Monoisotopic Mass: 374.12644071
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)c1cscc1
• Canonical SMILES: Fc1cccc(c1F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cscc1
• InChI: InChI=1S/C20H20F2N2OS/c21-16-3-1-2-14(17(16)22)15-10-24(20(25)13-6-9-26-11-13)18-12-4-7-23(8-5-12)19(15)18/h1-3,6,9,11-12,15,18-19H,4-5,7-8,10H2/t15-,18-,19-/m1/s1
• InChIKey: KPSGZNLRXRVNNF-ATZDWAIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(thiophene-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(thiophene-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3S*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(3-thienylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8227359
• LogD (pH = 7.4): 3.144937
• Log P: 3.2740624
• Molar Refractivity: 97.5167 cm^3
• Polarizability: 36.716644 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.1
• LOG S: -4.58
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2