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

• ChemBase编号: 440325
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: N1(c2c3c(ncn2)[nH]cc3)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: C1CC(C1)CN1C[C@H]2CC[C@@H]1CN(C2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H25N5/c1-2-13(3-1)8-22-9-14-4-5-15(22)11-23(10-14)18-16-6-7-19-17(16)20-12-21-18/h6-7,12-15H,1-5,8-11H2,(H,19,20,21)/t14-,15-/m1/s1
• InChIKey: FDRASUMYFNPANC-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.587244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1898394
• LogD (pH = 7.4): 0.43749696
• Log P: 2.8608127
• 摩尔折射率: 92.918 cm^3
• 极化性: 35.66416 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.86
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3