(1S,5R)-6-(2-methoxyethyl)-3-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 816351
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cnc(c2sccc2)nc1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C19H24N4O2S/c1-25-7-6-23-16-5-4-15(19(23)24)12-22(13-16)11-14-9-20-18(21-10-14)17-3-2-8-26-17/h2-3,8-10,15-16H,4-7,11-13H2,1H3/t15-,16+/m0/s1
• InChIKey: HFFHPCPGISMXRY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-{[2-(2-thienyl)pyrimidin-5-yl]methyl}-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): -0.7300183
• LogD (pH = 7.4): 1.0231287
• Log P: 1.6209948
• 摩尔折射率: 112.1542 cm^3
• 极化性: 39.71806 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.01
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6