2-[(1S,4S)-5-(3-chlorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(1,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 418393
• 分子式: C18H20ClN5O2
• 平均质量: 373.8367
• 单一同位素质量: 373.13055259
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)CC(=O)Nc1c(n(nc1)C)C)c1cc(Cl)ccc1
• Canonical SMILES: O=C(Nc1cnn(c1C)C)CN1C[C@@H]2C[C@H]1C(=O)N2c1cccc(c1)Cl
• InChI: InChI=1S/C18H20ClN5O2/c1-11-15(8-20-22(11)2)21-17(25)10-23-9-14-7-16(23)18(26)24(14)13-5-3-4-12(19)6-13/h3-6,8,14,16H,7,9-10H2,1-2H3,(H,21,25)/t14-,16-/m0/s1
• InChIKey: QOKWPURVWNOJAY-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4S)-5-(3-chlorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(1,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[(1S,4S)-5-(3-chlorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
• 别名: 2-[(1S*,4S*)-5-(3-chlorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]hept-2-yl]-N-(1,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.537404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0607432
• LogD (pH = 7.4): 1.0983729
• Log P: 1.0989052
• 摩尔折射率: 111.0286 cm^3
• 极化性: 37.52815 Å^3
• 极化表面积: 70.47 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: 2.18
• LOG S: -3.79
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4