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

• ChemBase ID: 513123
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)Cn1nncn1
• Canonical SMILES: COc1ccccc1[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cn1nncn1
• InChI: InChI=1S/C19H24N6O2/c1-27-16-5-3-2-4-14(16)15-10-24(17(26)11-25-21-12-20-22-25)18-13-6-8-23(9-7-13)19(15)18/h2-5,12-13,15,18-19H,6-11H2,1H3/t15-,18-,19-/m1/s1
• InChIKey: ZMPSSZCTGODBSA-ATZDWAIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(1,2,3,4-tetrazol-2-yl)ethanone
• Synonyms: (2R*,3S*,6R*)-3-(2-methoxyphenyl)-5-(2H-tetrazol-2-ylacetyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.6785014
• LogD (pH = 7.4): 0.081293836
• Log P: 0.7540644
• Molar Refractivity: 112.4368 cm^3
• Polarizability: 38.32751 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.15
• LOG S: -3.72
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4