(1R,6S)-9-methyl-3-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 563449
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C15H19N3OS/c1-17-10-2-3-11(17)9-18(6-4-10)15(19)13-8-14-12(16-13)5-7-20-14/h5,7-8,10-11,16H,2-4,6,9H2,1H3/t10-,11+/m0/s1
• InChIKey: YZWQTAGVYZXQMM-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S)-9-methyl-3-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1R,6S)-9-methyl-3-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1R*,6S*)-9-methyl-3-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.842819
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4065367
• LogD (pH = 7.4): 0.3014314
• Log P: 1.3827353
• Molar Refractivity: 80.5806 cm^3
• Polarizability: 31.81462 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.63
• LOG S: -2.7
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 1