(1S,5R)-6-(2-methoxyethyl)-3-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 563417
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)[nH]c2c(c1)scc2
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1[nH]c2c(c1)scc2
• InChI: InChI=1S/C17H21N3O3S/c1-23-6-5-20-12-3-2-11(16(20)21)9-19(10-12)17(22)14-8-15-13(18-14)4-7-24-15/h4,7-8,11-12,18H,2-3,5-6,9-10H2,1H3/t11-,12+/m0/s1
• InChIKey: SHTMVCGIUJVOIU-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-methoxyethyl)-3-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(2-methoxyethyl)-3-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(2-methoxyethyl)-3-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.810409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8872248
• LogD (pH = 7.4): 0.8857657
• Log P: 0.8872436
• Molar Refractivity: 91.3719 cm^3
• Polarizability: 35.90286 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.65
• LOG S: -2.29
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4