(1R,5R)-6-(2-methoxyethyl)-3-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 538353
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(c2c(c(ncn2)Oc2c(nccc2)C)C)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C21H29N5O2/c1-15-20(23-14-24-21(15)28-19-5-4-8-22-16(19)2)26-12-17-6-7-18(13-26)25(11-17)9-10-27-3/h4-5,8,14,17-18H,6-7,9-13H2,1-3H3/t17-,18-/m1/s1
• InChIKey: CLTIWNKGELBDIN-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-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): -0.38876343
• LogD (pH = 7.4): 1.6339443
• Log P: 2.644331
• 摩尔折射率: 110.4095 cm^3
• 极化性: 41.81832 Å^3
• 极化表面积: 63.61 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: 6
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.93
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 6