(1R,5R)-3-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 771152
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C21H29N5O/c1-15-4-7-19(16(2)23-15)20-8-9-22-21(24-20)26-13-17-5-6-18(14-26)25(12-17)10-11-27-3/h4,7-9,17-18H,5-6,10-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: JBZBWPRWOGRARH-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.164981
• LogD (pH = 7.4): 1.0321977
• Log P: 2.284939
• 摩尔折射率: 107.8022 cm^3
• 极化性: 42.44897 Å^3
• 极化表面积: 54.38 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: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.48
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5