(1R,5R)-6-benzyl-3-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 690541
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c12n(nnn1)ccc(C(=O)N1C[C@@H]3N(C[C@H](C1)CC3)Cc1ccccc1)c2
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H22N6O/c27-20(17-8-9-26-19(10-17)21-22-23-26)25-13-16-6-7-18(14-25)24(12-16)11-15-4-2-1-3-5-15/h1-5,8-10,16,18H,6-7,11-14H2/t16-,18-/m1/s1
• InChIKey: MPTLGUITYFJNNE-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-benzyl-3-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-benzyl-3-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: 7-{[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}tetrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.40953106
• LogD (pH = 7.4): 1.3645293
• Log P: 2.2426038
• Molar Refractivity: 115.5067 cm^3
• Polarizability: 38.764923 Å^3
• Polar Surface Area: 66.63 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: 0.72
• LOG S: -2.46
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 3