2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 776188
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: n1(nnnc1C)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)Cn1nnnc1C
• InChI: InChI=1S/C20H28N6O/c1-16-21-22-23-26(16)15-20(27)25-13-18-9-10-19(25)14-24(12-18)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-15H2,1H3/t18-,19+/m0/s1
• InChIKey: HZIVJELMSAUONS-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1S*,5R*)-6-[(5-methyl-1H-tetrazol-1-yl)acetyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8091975
• LogD (pH = 7.4): -0.30419403
• Log P: 1.469078
• Molar Refractivity: 117.5156 cm^3
• Polarizability: 40.052063 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.99
• LOG S: -3.59
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6