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

• ChemBase编号: 443761
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: N1(C(=O)[C@@H]2CN(c3c4sccc4ncn3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)c1ncnc2c1scc2
• InChI: InChI=1S/C17H20N4OS/c22-17-12-3-4-13(21(17)7-11-1-2-11)9-20(8-12)16-15-14(5-6-23-15)18-10-19-16/h5-6,10-13H,1-4,7-9H2/t12-,13+/m0/s1
• InChIKey: OEDQXPMNGPPSQS-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{thieno[3,2-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{thieno[3,2-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-thieno[3,2-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): 2.545234
• LogD (pH = 7.4): 2.5522685
• Log P: 2.552359
• 摩尔折射率: 89.9192 cm^3
• 极化性: 35.133457 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: 2.64
• LOG S: -3.85
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3