(1S,6R)-9-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 731669
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c12c(N3[C@H]4CC(=O)NC[C@@H]3CC4)ncnc1sc(c2C)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C15H18N4OS/c1-8-9(2)21-15-13(8)14(17-7-18-15)19-10-3-4-11(19)6-16-12(20)5-10/h7,10-11H,3-6H2,1-2H3,(H,16,20)/t10-,11+/m1/s1
• InChIKey: YRGWPRWCUXNMER-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.222929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.634508
• LogD (pH = 7.4): 2.6404655
• Log P: 2.640542
• 摩尔折射率: 83.2699 cm^3
• 极化性: 31.37033 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.0
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1