(1S,4S)-2-(2-chlorophenyl)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 539738
• 分子式: C17H19ClN4O
• 平均质量: 330.81196
• 单一同位素质量: 330.12473893
• SMILES: N1(C(=O)[C@H]2N(Cc3c(n(nc3)C)C)C[C@@H]1C2)c1c(Cl)cccc1
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccccc1Cl)CN2Cc1cnn(c1C)C
• InChI: InChI=1S/C17H19ClN4O/c1-11-12(8-19-20(11)2)9-21-10-13-7-16(21)17(23)22(13)15-6-4-3-5-14(15)18/h3-6,8,13,16H,7,9-10H2,1-2H3/t13-,16-/m0/s1
• InChIKey: YPCXNDBKVAHNRI-BBRMVZONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.361233
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6374028
• LogD (pH = 7.4): 1.9063184
• Log P: 1.9110931
• 摩尔折射率: 101.2793 cm^3
• 极化性: 34.45628 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.17
• LOG S: -2.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3