(1R,5R)-6-(2-methoxyethyl)-3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 770885
• Molecular Formular: C14H22N4O2S
• Molecular Mass: 310.41508
• Monoisotopic Mass: 310.14634696
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)c(nns1)C
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C14H22N4O2S/c1-10-13(21-16-15-10)14(19)18-8-11-3-4-12(9-18)17(7-11)5-6-20-2/h11-12H,3-9H2,1-2H3/t11-,12-/m1/s1
• InChIKey: YGYNRBITWJUIRS-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(2-methoxyethyl)-3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(2-methoxyethyl)-3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(2-methoxyethyl)-3-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.08
• LOG S: -2.71
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 82.5184 cm^3
• Polarizability: 31.118206 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3009964
• LogD (pH = 7.4): 0.24171601
• Log P: 0.49401566