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

• ChemBase编号: 537099
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc2ccsc2c(=O)[nH]1)C1CCC1
• InChI: InChI=1S/C19H24N4O2S/c24-18-17-15(6-7-26-17)20-16(21-18)11-22-8-12-4-5-14(22)10-23(9-12)19(25)13-2-1-3-13/h6-7,12-14H,1-5,8-11H2,(H,20,21,24)/t12-,14-/m1/s1
• InChIKey: WVIQTAUBCKPEGJ-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.97602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.232851
• LogD (pH = 7.4): 1.4326824
• Log P: 1.4462854
• 摩尔折射率: 101.8517 cm^3
• 极化性: 38.186523 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.42
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3