(1S,5R)-6-benzyl-3-{2-methylthieno[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 406329
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ccccc2)c2c(nc(n1)C)scc2
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C21H22N4OS/c1-14-22-19(18-9-10-27-20(18)23-14)24-12-16-7-8-17(13-24)25(21(16)26)11-15-5-3-2-4-6-15/h2-6,9-10,16-17H,7-8,11-13H2,1H3/t16-,17+/m0/s1
• InChIKey: XSRGZWRTFGASPJ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9882843
• LogD (pH = 7.4): 4.09144
• Log P: 4.092931
• 摩尔折射率: 107.5388 cm^3
• 极化性: 41.029175 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.35
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3