(1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 604707
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncsc2)nc(cc(n1)OC)OC
• Canonical SMILES: COc1cc(OC)nc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H21N5O3S/c1-24-14-5-15(25-2)20-17(19-14)21-6-11-3-4-13(8-21)22(16(11)23)7-12-9-26-10-18-12/h5,9-11,13H,3-4,6-8H2,1-2H3/t11-,13+/m0/s1
• InChIKey: CSKFDYXUKBWZAG-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4,6-dimethoxypyrimidin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9071304
• LogD (pH = 7.4): 1.9322159
• Log P: 1.9325454
• 摩尔折射率: 97.4938 cm^3
• 极化性: 36.682384 Å^3
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.84
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 5