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

• ChemBase编号: 403097
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: N1(C(=O)[C@@H]2CN(c3cc(ncn3)OC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: COc1ncnc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C16H19N5O2S/c1-23-15-4-14(17-9-18-15)20-5-11-2-3-13(7-20)21(16(11)22)6-12-8-24-10-19-12/h4,8-11,13H,2-3,5-7H2,1H3/t11-,13+/m0/s1
• InChIKey: GAHITFPXELVDBJ-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(6-methoxypyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(6-methoxypyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(6-methoxy-4-pyrimidinyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3440108
• LogD (pH = 7.4): 1.4105121
• Log P: 1.4114306
• 摩尔折射率: 91.0846 cm^3
• 极化性: 34.12642 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.29
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4