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

• ChemBase编号: 563417
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.810409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8872248
• LogD (pH = 7.4): 0.8857657
• Log P: 0.8872436
• 摩尔折射率: 91.3719 cm^3
• 极化性: 35.90286 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.29
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4