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

• ChemBase ID: 617730
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CCCn1nnnc1)C1CCN2CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1Oc2c(O1)cc(cc2)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CCCn1cnnn1
• InChI: InChI=1S/C20H26N6O2/c1(7-26-12-21-22-23-26)6-25-11-16(15-2-3-17-18(10-15)28-13-27-17)20-19(25)14-4-8-24(20)9-5-14/h2-3,10,12,14,16,19-20H,1,4-9,11,13H2/t16-,19+,20+/m0/s1
• InChIKey: NSWLKBRRMOFDIZ-PWIZWCRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-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,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[3-(1,2,3,4-tetrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-[3-(1H-tetrazol-1-yl)propyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -2.613878
• LogD (pH = 7.4): -1.2953079
• Log P: 0.99152786
• Molar Refractivity: 117.2343 cm^3
• Polarizability: 40.2765 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.76
• LOG S: -2.48
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5