(1S,4S)-2-(3-chlorophenyl)-5-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 853564
• 分子式: C18H17ClN6O2
• 平均质量: 384.81958
• 单一同位素质量: 384.11015149
• SMILES: c12c(c(=O)[nH]c(n1)CN1[C@@H]3C(=O)N([C@@H](C3)C1)c1cc(Cl)ccc1)cnn2C
• Canonical SMILES: Clc1cccc(c1)N1[C@@H]2CN([C@H](C1=O)C2)Cc1[nH]c(=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H17ClN6O2/c1-23-16-13(7-20-23)17(26)22-15(21-16)9-24-8-12-6-14(24)18(27)25(12)11-4-2-3-10(19)5-11/h2-5,7,12,14H,6,8-9H2,1H3,(H,21,22,26)/t12-,14-/m0/s1
• InChIKey: HPCZSZXCWBCINH-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3-chlorophenyl)-5-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(3-chlorophenyl)-5-({1-methyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: 6-{[(1S*,4S*)-5-(3-chlorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]hept-2-yl]methyl}-1-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 8.979974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54320586
• LogD (pH = 7.4): 0.54103327
• Log P: 0.5511192
• 摩尔折射率: 111.6011 cm^3
• 极化性: 37.42973 Å^3
• 极化表面积: 82.83 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.58
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3