(1R,5R)-6-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 582301
• Molecular Formular: C16H26N6O2S
• Molecular Mass: 366.48164
• Monoisotopic Mass: 366.1837951
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CSc3nc(n[nH]3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C16H26N6O2S/c1-4-13-17-15(19-18-13)25-10-14(23)22-8-11-5-6-12(22)9-21(7-11)16(24)20(2)3/h11-12H,4-10H2,1-3H3,(H,17,18,19)/t11-,12+/m0/s1
• InChIKey: HAMMTQWRJWAWLO-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.91113675
• LogD (pH = 7.4): 0.8558018
• Log P: 0.9119041
• Molar Refractivity: 98.8636 cm^3
• Polarizability: 37.19271 Å^3
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -2.98
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 4