(1S,5R)-3-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 446132
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c12c(sc(c2C)C)ncnc1N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C18H24N4O2S/c1-11-12(2)25-17-15(11)16(19-10-20-17)21-8-13-4-5-14(9-21)22(18(13)23)6-7-24-3/h10,13-14H,4-9H2,1-3H3/t13-,14+/m0/s1
• InChIKey: JFYBQWAKVWRMAI-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-6-(2-methoxyethyl)-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): 2.8589444
• LogD (pH = 7.4): 2.8656144
• Log P: 2.8657002
• 摩尔折射率: 99.4428 cm^3
• 极化性: 37.59369 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.34
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4