(1S,5R)-3-{[6-(dimethylamino)pyridin-3-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 463276
• 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(C[C@H]1CC2)Cc1cnc(N(C)C)cc1)Cc1ncsc1
• Canonical SMILES: CN(c1ccc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C19H25N5OS/c1-22(2)18-6-3-14(7-20-18)8-23-9-15-4-5-17(11-23)24(19(15)25)10-16-12-26-13-21-16/h3,6-7,12-13,15,17H,4-5,8-11H2,1-2H3/t15-,17+/m0/s1
• InChIKey: RQFLZGFYZQOHOS-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[6-(dimethylamino)pyridin-3-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[6-(dimethylamino)pyridin-3-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[6-(dimethylamino)-3-pyridinyl]methyl}-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): -0.45907143
• LogD (pH = 7.4): 1.2249646
• Log P: 1.6218791
• 摩尔折射率: 104.0294 cm^3
• 极化性: 39.47735 Å^3
• 极化表面积: 52.57 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: 0.69
• LOG S: -2.5
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5