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

• ChemBase编号: 501858
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(nc(c3)CCC)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CCCc1nc(C)nc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H25N5OS/c1-3-4-15-7-18(22-13(2)21-15)23-8-14-5-6-17(10-23)24(19(14)25)9-16-11-26-12-20-16/h7,11-12,14,17H,3-6,8-10H2,1-2H3/t14-,17+/m0/s1
• InChIKey: MPFBQTZLLOWFHZ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-methyl-6-propylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-methyl-6-propylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-methyl-6-propylpyrimidin-4-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5794247
• LogD (pH = 7.4): 2.76771
• Log P: 2.8630896
• 摩尔折射率: 102.7517 cm^3
• 极化性: 38.761887 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.03
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5