(1S,6R)-3-(2-oxo-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 618814
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C16H21N3O2S/c20-15-7-12-1-2-13(17-12)9-19(15)10-16(21)18-5-3-14-11(8-18)4-6-22-14/h4,6,12-13,17H,1-3,5,7-10H2/t12-,13+/m1/s1
• InChIKey: HMBIBDWFTLXTDV-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-(2-oxo-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-(2-oxo-2-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-[2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 19.425508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8976643
• LogD (pH = 7.4): -2.0770319
• Log P: 0.31196958
• 摩尔折射率: 84.6281 cm^3
• 极化性: 32.866276 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.45
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2