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

• ChemBase编号: 734421
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: N1(c2c3c(ncn2)scc3)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncnc2c1ccs2)C
• InChI: InChI=1S/C18H22N4OS/c1-12(2)5-7-22-14-4-3-13(18(22)23)9-21(10-14)16-15-6-8-24-17(15)20-11-19-16/h5-6,8,11,13-14H,3-4,7,9-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: HWEVHKMJWMKGMI-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{thieno[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{thieno[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-thieno[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): 3.1035185
• LogD (pH = 7.4): 3.1144977
• Log P: 3.1146395
• 摩尔折射率: 97.42 cm^3
• 极化性: 36.802814 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: 2.76
• LOG S: -4.05
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3