(1S,5R)-6-(2-methoxyethyl)-3-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 765071
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C17H22N4O3S/c1-24-6-5-21-12-3-2-11(17(21)23)8-20(9-12)10-14-18-13-4-7-25-15(13)16(22)19-14/h4,7,11-12H,2-3,5-6,8-10H2,1H3,(H,18,19,22)/t11-,12+/m0/s1
• InChIKey: WMCLQMDEYWKJRD-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: 2-{[(1S*,5R*)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.978129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29744396
• LogD (pH = 7.4): 0.26161128
• Log P: 0.2885146
• 摩尔折射率: 96.297 cm^3
• 极化性: 35.968117 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.37
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5