4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N,5,6-tetramethylpyrimidin-2-amine

• ChemBase编号: 761469
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1c(N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)c(c(nc1N(C)C)C)C
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C18H31N5O/c1-13-14(2)19-18(21(3)4)20-17(13)23-11-15-6-7-16(12-23)22(10-15)8-9-24-5/h15-16H,6-12H2,1-5H3/t15-,16-/m1/s1
• InChIKey: PZFOYPGZEOXSNP-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N,5,6-tetramethylpyrimidin-2-amine
• IUPAC传统名: 4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N,5,6-tetramethylpyrimidin-2-amine
• 别名: 4-[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N,N,5,6-tetramethylpyrimidin-2-amine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9684062
• LogD (pH = 7.4): 1.0819134
• Log P: 2.5540886
• 摩尔折射率: 100.3867 cm^3
• 极化性: 37.201233 Å^3
• 极化表面积: 44.73 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.06
• 极化表面积: 44.73 Å^2