(1R,5R)-6-(2-methoxyethyl)-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 729791
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: N1(c2c3c(ncn2)[nH]cc3)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C16H23N5O/c1-22-7-6-20-8-12-2-3-13(20)10-21(9-12)16-14-4-5-17-15(14)18-11-19-16/h4-5,11-13H,2-3,6-10H2,1H3,(H,17,18,19)/t12-,13-/m1/s1
• InChIKey: MZWPSIAUKGFKLI-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 4-[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.564357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1135626
• LogD (pH = 7.4): 0.13945371
• Log P: 1.5886911
• 摩尔折射率: 87.4185 cm^3
• 极化性: 33.395596 Å^3
• 极化表面积: 57.28 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: 1
• Log P: 1.09
• LOG S: -1.32
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 4