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

• ChemBase ID: 613591
• Molecular Formular: C18H20F2N6O
• Molecular Mass: 374.3878064
• Monoisotopic Mass: 374.16666573
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)Cn1nnnc1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C18H20F2N6O/c19-13-5-12(6-14(20)7-13)15-8-26(16(27)9-25-10-21-22-23-25)17-11-1-3-24(4-2-11)18(15)17/h5-7,10-11,15,17-18H,1-4,8-9H2/t15-,17-,18-/m1/s1
• InChIKey: WRXOPALZPQNDFU-KBAYOESNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: (3S*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-(1H-tetrazol-1-ylacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.93128616
• LogD (pH = 7.4): 0.510291
• Log P: 0.6934868
• Molar Refractivity: 106.7159 cm^3
• Polarizability: 35.26912 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.72
• LOG S: -3.4
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3