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

• ChemBase ID: 326313
• Molecular Formular: C21H27N3O2S
• Molecular Mass: 385.52298
• Monoisotopic Mass: 385.18239812
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O2S/c1-26-10-9-23-12-17-7-8-18(23)14-24(13-17)21(25)19-15-27-20(22-19)11-16-5-3-2-4-6-16/h2-6,15,17-18H,7-14H2,1H3/t17-,18-/m1/s1
• InChIKey: DMWHRFXWCLQURV-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19979249
• LogD (pH = 7.4): 1.9610777
• Log P: 2.643516
• Molar Refractivity: 107.8438 cm^3
• Polarizability: 41.4848 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.48
• LOG S: -3.27
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6