(1S,5R)-6-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 408293
• Molecular Formular: C19H21N7OS
• Molecular Mass: 395.48134
• Monoisotopic Mass: 395.15282933
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H21N7OS/c27-19(17-4-2-1-3-16(17)18-21-23-24-22-18)26-8-13-5-6-15(26)10-25(7-13)9-14-11-28-12-20-14/h1-4,11-13,15H,5-10H2,(H,21,22,23,24)/t13-,15+/m0/s1
• InChIKey: UIYGOZWMYFFRIG-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[2-(1H-tetrazol-5-yl)benzoyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1178083
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4470779
• LogD (pH = 7.4): -0.20903856
• Log P: -0.4993476
• Molar Refractivity: 119.4623 cm^3
• Polarizability: 40.698395 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.28
• LOG S: -3.15
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4