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

• ChemBase ID: 629461
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c12n(nnn1)ccc(C(=O)N1C[C@@H]3N(C[C@H](C1)CC3)CCOC)c2
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C16H22N6O2/c1-24-7-6-20-9-12-2-3-14(20)11-21(10-12)16(23)13-4-5-22-15(8-13)17-18-19-22/h4-5,8,12,14H,2-3,6-7,9-11H2,1H3/t12-,14-/m1/s1
• InChIKey: NIWFGBKNMAFWMB-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: -1.02
• LOG S: -2.05
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6

JChem

• LogD (pH = 5.5): -2.0287573
• LogD (pH = 7.4): -0.2611876
• Log P: 0.47115523
• Molar Refractivity: 101.9376 cm^3
• Polarizability: 33.597843 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0