N,N-dimethyl-2-[(1S,5R)-7-oxo-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 848490
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: N1(C(=O)[C@@H]2CN(c3c4c(ncn3)[nH]cc4)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C17H22N6O2/c1-21(2)14(24)9-23-12-4-3-11(17(23)25)7-22(8-12)16-13-5-6-18-15(13)19-10-20-16/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,18,19,20)/t11-,12+/m0/s1
• InChIKey: RHKJIAICANKGPB-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-7-oxo-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.56171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3970572
• LogD (pH = 7.4): -0.09551881
• Log P: 0.09452347
• 摩尔折射率: 93.7484 cm^3
• 极化性: 35.46727 Å^3
• 极化表面积: 85.43 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: 4
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.53
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 3