(1S,6R)-9-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 716206
• 分子式: C13H17N5
• 平均质量: 243.30758
• 单一同位素质量: 243.14839557
• SMILES: c1(N2[C@@H]3CC[C@H]2CNCC3)c2c(ncn1)[nH]cc2
• Canonical SMILES: C1NC[C@H]2N([C@@H](C1)CC2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C13H17N5/c1-2-10-7-14-5-3-9(1)18(10)13-11-4-6-15-12(11)16-8-17-13/h4,6,8-10,14H,1-3,5,7H2,(H,15,16,17)/t9-,10+/m1/s1
• InChIKey: DJCRKUBAZPSZBU-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: 4-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-yl]-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.573264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.165458
• LogD (pH = 7.4): -0.9650429
• Log P: 1.2678239
• 摩尔折射率: 71.0057 cm^3
• 极化性: 27.178905 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -1.16
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 1